Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12412. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Nov-2016 ****************************************** %chk=H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.67526 -1.19203 -0.47078 C 1.53785 -1.56422 0.15513 C 0.59095 -0.5789 0.68893 C 0.91984 0.84457 0.50196 C 2.16285 1.17092 -0.20213 C 2.99825 0.21246 -0.65733 H -1.22321 -0.3435 1.83257 H 3.38462 -1.9256 -0.85377 H 1.28749 -2.61419 0.30307 C -0.58873 -0.98149 1.2291 C 0.05309 1.82562 0.85829 H 2.38564 2.23014 -0.33643 H 3.92651 0.45347 -1.17093 H 0.20092 2.86265 0.58431 O -1.53882 1.20255 -0.54088 S -2.00816 -0.1525 -0.60709 O -3.24205 -0.73991 -0.21731 H -0.81244 1.67802 1.49214 H -0.86799 -2.02367 1.30896 Add virtual bond connecting atoms O15 and C11 Dist= 4.17D+00. Add virtual bond connecting atoms O15 and H18 Dist= 4.18D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3506 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4532 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0899 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4671 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0895 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4729 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3585 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4654 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3567 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3505 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0907 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0879 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0834 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0819 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0828 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.2091 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0829 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4356 calculate D2E/DX2 analytically ! ! R19 R(15,18) 2.2106 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4211 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8654 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.7004 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.4342 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.81 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4686 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.7134 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.3075 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4052 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.0582 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.7517 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.5234 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4689 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.9123 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.6606 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.426 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.3445 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.6688 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.9867 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.7469 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 122.6128 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 112.0228 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.6073 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 95.1678 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 124.4575 calculate D2E/DX2 analytically ! ! A25 A(14,11,15) 102.0202 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 112.8164 calculate D2E/DX2 analytically ! ! A27 A(11,15,16) 122.0759 calculate D2E/DX2 analytically ! ! A28 A(16,15,18) 110.6629 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 131.4065 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.8665 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.8051 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.0885 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.1499 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1651 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.833 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7918 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2101 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.7245 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 175.3383 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.711 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -5.6752 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0737 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 174.287 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -174.4447 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.2314 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 165.7179 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 1.3838 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -19.9301 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 175.7359 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -0.7568 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 179.6117 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -175.0339 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 5.3345 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -169.6996 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) -61.876 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 14.5513 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 4.3582 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) 112.1818 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -171.3908 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 0.6601 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.3419 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.7258 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.2722 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,16) 50.7774 calculate D2E/DX2 analytically ! ! D36 D(14,11,15,16) 175.6996 calculate D2E/DX2 analytically ! ! D37 D(11,15,16,17) 109.9961 calculate D2E/DX2 analytically ! ! D38 D(18,15,16,17) 80.8642 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.675260 -1.192033 -0.470784 2 6 0 1.537846 -1.564217 0.155133 3 6 0 0.590951 -0.578904 0.688931 4 6 0 0.919838 0.844571 0.501957 5 6 0 2.162855 1.170924 -0.202132 6 6 0 2.998245 0.212460 -0.657326 7 1 0 -1.223214 -0.343502 1.832569 8 1 0 3.384615 -1.925604 -0.853766 9 1 0 1.287493 -2.614194 0.303067 10 6 0 -0.588731 -0.981486 1.229103 11 6 0 0.053088 1.825616 0.858294 12 1 0 2.385636 2.230139 -0.336425 13 1 0 3.926513 0.453469 -1.170927 14 1 0 0.200924 2.862652 0.584310 15 8 0 -1.538824 1.202551 -0.540878 16 16 0 -2.008164 -0.152500 -0.607094 17 8 0 -3.242054 -0.739913 -0.217309 18 1 0 -0.812438 1.678022 1.492143 19 1 0 -0.867991 -2.023675 1.308960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350557 0.000000 3 C 2.462765 1.467103 0.000000 4 C 2.859281 2.510872 1.472891 0.000000 5 C 2.432755 2.828298 2.515308 1.465380 0.000000 6 C 1.453175 2.439147 2.869448 2.462372 1.350456 7 H 4.606901 3.453605 2.157432 2.788318 4.230715 8 H 1.089948 2.135190 3.463824 3.948035 3.392022 9 H 2.132437 1.089501 2.185513 3.483932 3.917729 10 C 3.686134 2.452614 1.358494 2.477702 3.775252 11 C 4.212890 3.766950 2.469757 1.356717 2.450355 12 H 3.437033 3.918867 3.487546 2.184318 1.090689 13 H 2.182547 3.396354 3.956115 3.462888 2.136305 14 H 4.865802 4.644213 3.465165 2.143891 2.707324 15 O 4.847416 4.195871 3.036767 2.694563 3.717280 16 S 4.799341 3.892059 2.935455 3.285930 4.394638 17 O 5.939972 4.864734 3.941969 4.511018 5.732763 18 H 4.924869 4.221794 2.776394 2.162381 3.461226 19 H 4.051388 2.707484 2.144833 3.474827 4.655630 6 7 8 9 10 6 C 0.000000 7 H 4.932483 0.000000 8 H 2.181556 5.563410 0.000000 9 H 3.440785 3.714709 2.492056 0.000000 10 C 4.224988 1.083404 4.584450 2.653958 0.000000 11 C 3.684200 2.698746 5.301120 4.641546 2.903318 12 H 2.132908 4.934770 4.305323 5.008237 4.648900 13 H 1.087912 6.014635 2.460535 4.306697 5.310995 14 H 4.048479 3.723673 5.927170 5.590668 3.977023 15 O 4.645302 2.850112 5.841533 4.823676 2.967411 16 S 5.019946 2.569938 5.682149 4.213038 2.464473 17 O 6.327872 2.904282 6.761930 4.929556 3.031599 18 H 4.614043 2.090738 6.008716 4.924097 2.681832 19 H 4.879996 1.795364 4.771966 2.450846 1.081906 11 12 13 14 15 11 C 0.000000 12 H 2.651749 0.000000 13 H 4.583007 2.495447 0.000000 14 H 1.082758 2.453730 4.771272 0.000000 15 O 2.209089 4.061911 5.552296 2.654940 0.000000 16 S 3.210773 5.005568 5.992120 3.923092 1.435558 17 O 4.312404 6.364456 7.329523 5.047293 2.603624 18 H 1.082905 3.725073 5.572175 1.803998 2.210630 19 H 3.983532 5.602527 5.939137 5.054096 3.778948 16 17 18 19 16 S 0.000000 17 O 1.421081 0.000000 18 H 3.031067 3.830362 0.000000 19 H 2.910765 3.100599 3.706643 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.675260 -1.192033 -0.470784 2 6 0 1.537846 -1.564217 0.155133 3 6 0 0.590951 -0.578904 0.688931 4 6 0 0.919838 0.844571 0.501957 5 6 0 2.162855 1.170924 -0.202132 6 6 0 2.998245 0.212460 -0.657326 7 1 0 -1.223214 -0.343502 1.832569 8 1 0 3.384615 -1.925604 -0.853766 9 1 0 1.287493 -2.614194 0.303067 10 6 0 -0.588731 -0.981486 1.229103 11 6 0 0.053088 1.825616 0.858294 12 1 0 2.385636 2.230139 -0.336425 13 1 0 3.926513 0.453469 -1.170927 14 1 0 0.200924 2.862652 0.584310 15 8 0 -1.538824 1.202551 -0.540878 16 16 0 -2.008164 -0.152500 -0.607094 17 8 0 -3.242054 -0.739913 -0.217309 18 1 0 -0.812438 1.678022 1.492143 19 1 0 -0.867991 -2.023675 1.308960 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9244766 0.6826624 0.5873656 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7264174159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.526985401234E-02 A.U. after 22 cycles NFock= 21 Conv=0.38D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=3.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.95D-05 Max=8.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.67D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.79D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.60D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.18D-08 Max=8.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.70D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=3.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17579 -1.10125 -1.08984 -1.01789 -0.99263 Alpha occ. eigenvalues -- -0.90565 -0.84494 -0.77301 -0.74293 -0.71767 Alpha occ. eigenvalues -- -0.63539 -0.61246 -0.59438 -0.55776 -0.54346 Alpha occ. eigenvalues -- -0.54130 -0.53107 -0.52211 -0.50996 -0.49559 Alpha occ. eigenvalues -- -0.48412 -0.45528 -0.44134 -0.43426 -0.42986 Alpha occ. eigenvalues -- -0.40251 -0.38613 -0.34560 -0.31642 Alpha virt. eigenvalues -- -0.03648 -0.01212 0.02225 0.03266 0.03891 Alpha virt. eigenvalues -- 0.09030 0.10409 0.13800 0.14020 0.15379 Alpha virt. eigenvalues -- 0.16522 0.18281 0.18951 0.19323 0.20530 Alpha virt. eigenvalues -- 0.20912 0.21209 0.21472 0.21684 0.22142 Alpha virt. eigenvalues -- 0.22206 0.22326 0.23450 0.28847 0.29766 Alpha virt. eigenvalues -- 0.30264 0.30959 0.33992 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.070627 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243743 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.825831 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092186 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.090624 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.205399 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826132 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857647 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.841152 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.505429 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.161088 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854396 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846951 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.850482 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.623956 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.818195 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.613840 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846516 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.825806 Mulliken charges: 1 1 C -0.070627 2 C -0.243743 3 C 0.174169 4 C -0.092186 5 C -0.090624 6 C -0.205399 7 H 0.173868 8 H 0.142353 9 H 0.158848 10 C -0.505429 11 C -0.161088 12 H 0.145604 13 H 0.153049 14 H 0.149518 15 O -0.623956 16 S 1.181805 17 O -0.613840 18 H 0.153484 19 H 0.174194 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.071725 2 C -0.084895 3 C 0.174169 4 C -0.092186 5 C 0.054980 6 C -0.052349 10 C -0.157367 11 C 0.141914 15 O -0.623956 16 S 1.181805 17 O -0.613840 APT charges: 1 1 C -0.070627 2 C -0.243743 3 C 0.174169 4 C -0.092186 5 C -0.090624 6 C -0.205399 7 H 0.173868 8 H 0.142353 9 H 0.158848 10 C -0.505429 11 C -0.161088 12 H 0.145604 13 H 0.153049 14 H 0.149518 15 O -0.623956 16 S 1.181805 17 O -0.613840 18 H 0.153484 19 H 0.174194 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.071725 2 C -0.084895 3 C 0.174169 4 C -0.092186 5 C 0.054980 6 C -0.052349 10 C -0.157367 11 C 0.141914 15 O -0.623956 16 S 1.181805 17 O -0.613840 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4649 Y= 0.4795 Z= -0.5673 Tot= 2.5744 N-N= 3.357264174159D+02 E-N=-5.999683815135D+02 KE=-3.429378671816D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 112.470 14.721 106.202 -25.820 -1.797 36.558 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008619 -0.000013571 -0.000001589 2 6 0.000001700 0.000005709 -0.000005961 3 6 -0.000000252 0.000010034 0.000007997 4 6 0.000004116 -0.000020706 0.000007120 5 6 -0.000004428 -0.000002987 -0.000005003 6 6 -0.000001007 0.000014673 0.000002571 7 1 -0.000000722 -0.000003420 -0.000004476 8 1 -0.000000510 0.000008201 0.000001173 9 1 0.000002299 -0.000001039 0.000009059 10 6 0.002127219 -0.001231913 0.002744927 11 6 0.004498571 0.001754624 0.003960073 12 1 0.000001346 0.000002807 -0.000000612 13 1 -0.000004561 -0.000006121 -0.000000289 14 1 -0.000000199 0.000003687 0.000002513 15 8 -0.004495381 -0.001772630 -0.003960048 16 16 -0.002144075 0.001249756 -0.002752967 17 8 0.000008538 -0.000001068 -0.000003364 18 1 0.000010452 -0.000000453 0.000000081 19 1 0.000005513 0.000004417 -0.000001205 ------------------------------------------------------------------- Cartesian Forces: Max 0.004498571 RMS 0.001359486 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009506882 RMS 0.002046336 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00474 0.00277 0.00461 0.00810 0.01014 Eigenvalues --- 0.01217 0.01615 0.01803 0.02055 0.02234 Eigenvalues --- 0.02299 0.02468 0.02816 0.02951 0.03055 Eigenvalues --- 0.03402 0.05311 0.06988 0.07951 0.08328 Eigenvalues --- 0.08954 0.10366 0.10623 0.10938 0.11145 Eigenvalues --- 0.11184 0.11879 0.14699 0.14828 0.16157 Eigenvalues --- 0.16816 0.20234 0.25503 0.26222 0.26391 Eigenvalues --- 0.26567 0.27344 0.27481 0.27680 0.28020 Eigenvalues --- 0.34258 0.39365 0.39708 0.43631 0.44568 Eigenvalues --- 0.49668 0.59551 0.65182 0.70455 0.71311 Eigenvalues --- 0.79889 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D35 D17 1 -0.68862 -0.30596 0.29177 0.23643 -0.23064 D30 D36 R19 D37 D25 1 0.21796 0.18918 -0.13604 -0.12543 0.12478 RFO step: Lambda0=4.811728974D-03 Lambda=-1.66240604D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.697 Iteration 1 RMS(Cart)= 0.08917519 RMS(Int)= 0.01020364 Iteration 2 RMS(Cart)= 0.01551229 RMS(Int)= 0.00121975 Iteration 3 RMS(Cart)= 0.00024765 RMS(Int)= 0.00120920 Iteration 4 RMS(Cart)= 0.00000105 RMS(Int)= 0.00120920 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00120920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55218 -0.00024 0.00000 0.00436 0.00433 2.55651 R2 2.74610 -0.00038 0.00000 -0.00626 -0.00631 2.73979 R3 2.05970 -0.00001 0.00000 0.00029 0.00029 2.05999 R4 2.77242 0.00013 0.00000 -0.00683 -0.00681 2.76561 R5 2.05886 0.00000 0.00000 -0.00051 -0.00051 2.05835 R6 2.78336 0.00144 0.00000 -0.01723 -0.01718 2.76619 R7 2.56718 -0.00040 0.00000 0.01561 0.01561 2.58279 R8 2.76917 0.00022 0.00000 -0.00850 -0.00847 2.76070 R9 2.56382 0.00152 0.00000 0.01742 0.01742 2.58125 R10 2.55199 -0.00017 0.00000 0.00449 0.00447 2.55646 R11 2.06110 0.00000 0.00000 -0.00013 -0.00013 2.06097 R12 2.05586 -0.00001 0.00000 -0.00048 -0.00048 2.05538 R13 2.04734 0.00000 0.00000 0.00154 0.00154 2.04887 R14 2.04451 -0.00001 0.00000 0.00033 0.00033 2.04483 R15 2.04612 0.00000 0.00000 0.00147 0.00147 2.04759 R16 4.17457 0.00780 0.00000 -0.26121 -0.26106 3.91352 R17 2.04639 0.00019 0.00000 -0.00013 0.00209 2.04848 R18 2.71281 -0.00035 0.00000 0.02246 0.02246 2.73527 R19 4.17748 0.00128 0.00000 0.02589 0.02467 4.20215 R20 2.68545 -0.00001 0.00000 0.00953 0.00953 2.69498 A1 2.10950 -0.00008 0.00000 -0.00005 -0.00008 2.10942 A2 2.12407 0.00004 0.00000 -0.00220 -0.00218 2.12189 A3 2.04961 0.00003 0.00000 0.00224 0.00226 2.05187 A4 2.12599 0.00042 0.00000 -0.00202 -0.00199 2.12400 A5 2.12003 -0.00022 0.00000 -0.00121 -0.00123 2.11880 A6 2.03703 -0.00021 0.00000 0.00316 0.00314 2.04017 A7 2.04740 -0.00021 0.00000 0.00112 0.00112 2.04852 A8 2.10147 -0.00159 0.00000 0.00093 0.00073 2.10219 A9 2.13032 0.00189 0.00000 -0.00456 -0.00476 2.12556 A10 2.05516 -0.00075 0.00000 0.00603 0.00591 2.06107 A11 2.12098 0.00410 0.00000 -0.00918 -0.00949 2.11150 A12 2.10258 -0.00326 0.00000 -0.00053 -0.00086 2.10172 A13 2.12777 0.00062 0.00000 -0.00298 -0.00292 2.12486 A14 2.03611 -0.00031 0.00000 0.00409 0.00406 2.04017 A15 2.11928 -0.00031 0.00000 -0.00113 -0.00117 2.11812 A16 2.10041 0.00000 0.00000 -0.00223 -0.00225 2.09816 A17 2.05371 -0.00001 0.00000 0.00332 0.00333 2.05704 A18 2.12907 0.00000 0.00000 -0.00110 -0.00109 2.12798 A19 2.15979 0.00001 0.00000 -0.00660 -0.00798 2.15181 A20 2.14000 -0.00001 0.00000 -0.00946 -0.01084 2.12915 A21 1.95517 0.00000 0.00000 -0.00561 -0.00707 1.94809 A22 2.13990 -0.00098 0.00000 -0.00419 -0.00517 2.13474 A23 1.66099 0.00951 0.00000 -0.00369 -0.00441 1.65658 A24 2.17219 -0.00056 0.00000 -0.00284 -0.00311 2.16908 A25 1.78059 -0.00648 0.00000 -0.07031 -0.07062 1.70997 A26 1.96902 0.00145 0.00000 0.00341 0.00303 1.97204 A27 2.13063 0.00620 0.00000 0.00439 0.00062 2.13125 A28 1.93143 0.00435 0.00000 -0.10116 -0.09619 1.83524 A29 2.29348 0.00001 0.00000 -0.03813 -0.03813 2.25534 D1 -0.01512 0.00038 0.00000 -0.00366 -0.00369 -0.01881 D2 -3.13819 0.00078 0.00000 0.00071 0.00070 -3.13749 D3 3.12568 -0.00010 0.00000 -0.00391 -0.00393 3.12175 D4 0.00262 0.00030 0.00000 0.00046 0.00045 0.00307 D5 0.00288 -0.00033 0.00000 0.00205 0.00203 0.00491 D6 -3.13868 -0.00038 0.00000 0.00319 0.00320 -3.13548 D7 -3.13796 0.00013 0.00000 0.00229 0.00227 -3.13569 D8 0.00367 0.00008 0.00000 0.00344 0.00344 0.00710 D9 0.01265 0.00027 0.00000 -0.00325 -0.00322 0.00942 D10 3.06023 0.00159 0.00000 -0.03305 -0.03306 3.02717 D11 3.13655 -0.00011 0.00000 -0.00747 -0.00746 3.12909 D12 -0.09905 0.00122 0.00000 -0.03726 -0.03730 -0.13635 D13 0.00129 -0.00095 0.00000 0.01135 0.01140 0.01269 D14 3.04188 -0.00012 0.00000 -0.03009 -0.03004 3.01184 D15 -3.04463 -0.00209 0.00000 0.04135 0.04135 -3.00329 D16 -0.00404 -0.00126 0.00000 -0.00009 -0.00010 -0.00413 D17 2.89232 -0.00063 0.00000 -0.10629 -0.10612 2.78620 D18 0.02415 -0.00063 0.00000 -0.00241 -0.00265 0.02150 D19 -0.34785 0.00063 0.00000 -0.13720 -0.13696 -0.48481 D20 3.06717 0.00063 0.00000 -0.03332 -0.03349 3.03368 D21 -0.01321 0.00104 0.00000 -0.01346 -0.01352 -0.02673 D22 3.13482 0.00066 0.00000 -0.01002 -0.01010 3.12472 D23 -3.05492 -0.00022 0.00000 0.02806 0.02820 -3.02672 D24 0.09311 -0.00061 0.00000 0.03150 0.03163 0.12473 D25 -2.96182 -0.00310 0.00000 0.06530 0.06515 -2.89666 D26 -1.07994 -0.00466 0.00000 -0.02464 -0.02500 -1.10494 D27 0.25397 -0.00157 0.00000 0.12973 0.12997 0.38394 D28 0.07607 -0.00209 0.00000 0.02310 0.02312 0.09919 D29 1.95794 -0.00365 0.00000 -0.06685 -0.06703 1.89091 D30 -2.99133 -0.00056 0.00000 0.08752 0.08794 -2.90339 D31 0.01152 -0.00040 0.00000 0.00674 0.00676 0.01828 D32 -3.13011 -0.00035 0.00000 0.00555 0.00554 -3.12456 D33 -3.13681 0.00000 0.00000 0.00316 0.00320 -3.13361 D34 0.00475 0.00005 0.00000 0.00197 0.00198 0.00673 D35 0.88623 0.00050 0.00000 0.22756 0.22690 1.11313 D36 3.06654 0.00085 0.00000 0.20374 0.20428 -3.01237 D37 1.91979 -0.00007 0.00000 -0.21026 -0.21627 1.70352 D38 1.41135 0.00007 0.00000 -0.16432 -0.15830 1.25305 Item Value Threshold Converged? Maximum Force 0.009507 0.000450 NO RMS Force 0.002046 0.000300 NO Maximum Displacement 0.510209 0.001800 NO RMS Displacement 0.093978 0.001200 NO Predicted change in Energy= 1.951725D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.709181 -1.182062 -0.449534 2 6 0 1.567447 -1.571608 0.162751 3 6 0 0.600976 -0.600552 0.677355 4 6 0 0.910001 0.818463 0.494010 5 6 0 2.146602 1.169044 -0.200353 6 6 0 3.008476 0.223659 -0.640290 7 1 0 -1.211962 -0.418481 1.839399 8 1 0 3.436370 -1.906855 -0.815850 9 1 0 1.335593 -2.625072 0.314010 10 6 0 -0.603614 -1.017120 1.170767 11 6 0 -0.004370 1.783437 0.807914 12 1 0 2.349512 2.231418 -0.340508 13 1 0 3.937405 0.481785 -1.143741 14 1 0 0.103132 2.811168 0.481934 15 8 0 -1.393131 1.177969 -0.604021 16 16 0 -2.033887 -0.118638 -0.546303 17 8 0 -3.312914 -0.469922 -0.022358 18 1 0 -0.829548 1.641780 1.496459 19 1 0 -0.873423 -2.064036 1.216187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352847 0.000000 3 C 2.460195 1.463500 0.000000 4 C 2.851214 2.500881 1.463802 0.000000 5 C 2.430285 2.824613 2.508147 1.460900 0.000000 6 C 1.449834 2.438119 2.865584 2.458460 1.352821 7 H 4.604088 3.444700 2.161073 2.800505 4.238015 8 H 1.090099 2.136100 3.460571 3.940258 3.391680 9 H 2.133546 1.089230 2.184116 3.474401 3.913773 10 C 3.691502 2.457042 1.366755 2.473539 3.771335 11 C 4.211736 3.760741 2.463107 1.365938 2.453724 12 H 3.434108 3.915087 3.480442 2.182900 1.090621 13 H 2.181478 3.397064 3.952164 3.458432 2.137588 14 H 4.858499 4.631935 3.453386 2.149897 2.708848 15 O 4.735249 4.112558 2.963364 2.576691 3.562687 16 S 4.861782 3.947592 2.944839 3.259891 4.387971 17 O 6.079083 5.006585 3.978089 4.445176 5.703000 18 H 4.927837 4.224953 2.783053 2.169974 3.458340 19 H 4.048154 2.703711 2.146153 3.465680 4.645421 6 7 8 9 10 6 C 0.000000 7 H 4.936932 0.000000 8 H 2.180139 5.556311 0.000000 9 H 3.438676 3.699445 2.491120 0.000000 10 C 4.226897 1.084216 4.589090 2.660839 0.000000 11 C 3.688827 2.714900 5.300336 4.634047 2.886845 12 H 2.134291 4.945508 4.304941 5.004190 4.643049 13 H 1.087658 6.018769 2.462549 4.306625 5.312675 14 H 4.049150 3.742034 5.920681 5.576725 3.953450 15 O 4.504018 2.924342 5.734553 4.769889 2.931148 16 S 5.054842 2.541070 5.761430 4.286694 2.408585 17 O 6.389278 2.807630 6.946023 5.134826 3.010528 18 H 4.615972 2.123329 6.011459 4.928697 2.688284 19 H 4.873314 1.791885 4.767409 2.451211 1.082078 11 12 13 14 15 11 C 0.000000 12 H 2.657126 0.000000 13 H 4.587030 2.495557 0.000000 14 H 1.083536 2.461451 4.771844 0.000000 15 O 2.070944 3.896995 5.402832 2.466869 0.000000 16 S 3.093660 4.977881 6.031067 3.769335 1.447442 17 O 4.088208 6.281841 7.397998 4.763322 2.596044 18 H 1.084011 3.718674 5.571363 1.807379 2.223682 19 H 3.965474 5.591201 5.932497 5.025972 3.754177 16 17 18 19 16 S 0.000000 17 O 1.426124 0.000000 18 H 2.953368 3.596276 0.000000 19 H 2.870125 3.166435 3.716658 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.750912 -1.095218 -0.477265 2 6 0 1.609885 -1.551107 0.088790 3 6 0 0.605745 -0.638621 0.637337 4 6 0 0.876195 0.796706 0.540323 5 6 0 2.114716 1.221056 -0.107921 6 6 0 3.012169 0.326985 -0.582623 7 1 0 -1.233221 -0.574277 1.770608 8 1 0 3.505880 -1.777139 -0.868830 9 1 0 1.406388 -2.617609 0.175881 10 6 0 -0.595075 -1.116516 1.081934 11 6 0 -0.071938 1.715988 0.889247 12 1 0 2.288817 2.294998 -0.184018 13 1 0 3.942354 0.639507 -1.051755 14 1 0 0.011315 2.763194 0.623770 15 8 0 -1.415559 1.152454 -0.582460 16 16 0 -2.018791 -0.162993 -0.610729 17 8 0 -3.296500 -0.579580 -0.133502 18 1 0 -0.905336 1.512141 1.551799 19 1 0 -0.834716 -2.171554 1.062970 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0298000 0.6809731 0.5873918 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9965561396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999639 -0.025687 0.004124 -0.006667 Ang= -3.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.336043438392E-02 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000471534 0.000447991 -0.000137371 2 6 -0.000423882 0.000153428 0.000331553 3 6 0.000841713 0.001159769 -0.001598283 4 6 0.002038883 -0.002725479 -0.000610292 5 6 -0.000594826 0.000051070 0.000610658 6 6 0.000196593 -0.000710790 -0.000097935 7 1 -0.000178995 0.000159661 -0.000612064 8 1 -0.000028712 0.000033536 -0.000031539 9 1 -0.000070137 0.000012607 -0.000082473 10 6 -0.001516629 -0.000425717 0.001934683 11 6 -0.000561677 0.002407204 0.001118151 12 1 -0.000003433 -0.000022856 0.000017153 13 1 -0.000023626 -0.000020379 -0.000015534 14 1 0.000684718 0.000375656 0.000421122 15 8 -0.002585066 0.001684666 -0.000935091 16 16 0.000949373 -0.002410249 -0.000263510 17 8 0.000474559 -0.000145355 0.000110411 18 1 0.000394519 -0.000191552 0.000021659 19 1 -0.000064908 0.000166790 -0.000181299 ------------------------------------------------------------------- Cartesian Forces: Max 0.002725479 RMS 0.000946981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003627298 RMS 0.000972186 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01205 0.00395 0.00674 0.00814 0.01015 Eigenvalues --- 0.01221 0.01605 0.01802 0.02057 0.02233 Eigenvalues --- 0.02298 0.02464 0.02816 0.02995 0.03055 Eigenvalues --- 0.03400 0.05329 0.06974 0.07962 0.08306 Eigenvalues --- 0.08928 0.10366 0.10623 0.10938 0.11145 Eigenvalues --- 0.11184 0.11880 0.14698 0.14827 0.16141 Eigenvalues --- 0.16808 0.20221 0.25429 0.26222 0.26391 Eigenvalues --- 0.26566 0.27329 0.27473 0.27682 0.28020 Eigenvalues --- 0.34356 0.39360 0.39703 0.43626 0.44624 Eigenvalues --- 0.49671 0.59576 0.65181 0.70454 0.71312 Eigenvalues --- 0.79896 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D17 D30 1 -0.69221 -0.31885 0.31216 -0.24348 0.23808 D35 D37 R19 D36 D25 1 0.16872 -0.13910 -0.13542 0.12859 0.11723 RFO step: Lambda0=2.504911490D-04 Lambda=-5.55828487D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03815393 RMS(Int)= 0.00074998 Iteration 2 RMS(Cart)= 0.00101186 RMS(Int)= 0.00015619 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00015619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55651 0.00051 0.00000 0.00364 0.00363 2.56014 R2 2.73979 -0.00023 0.00000 -0.00506 -0.00507 2.73472 R3 2.05999 -0.00003 0.00000 0.00025 0.00025 2.06024 R4 2.76561 -0.00035 0.00000 -0.00592 -0.00592 2.75970 R5 2.05835 -0.00001 0.00000 -0.00011 -0.00011 2.05823 R6 2.76619 -0.00127 0.00000 -0.01319 -0.01318 2.75301 R7 2.58279 0.00199 0.00000 0.01310 0.01310 2.59590 R8 2.76070 -0.00070 0.00000 -0.00727 -0.00727 2.75343 R9 2.58125 0.00175 0.00000 0.01415 0.01415 2.59539 R10 2.55646 0.00051 0.00000 0.00379 0.00378 2.56025 R11 2.06097 -0.00003 0.00000 -0.00003 -0.00003 2.06095 R12 2.05538 -0.00002 0.00000 -0.00023 -0.00023 2.05515 R13 2.04887 -0.00019 0.00000 0.00192 0.00192 2.05080 R14 2.04483 -0.00015 0.00000 0.00108 0.00108 2.04591 R15 2.04759 0.00030 0.00000 0.00125 0.00125 2.04883 R16 3.91352 0.00112 0.00000 -0.10299 -0.10306 3.81046 R17 2.04848 -0.00086 0.00000 -0.00004 0.00011 2.04859 R18 2.73527 0.00165 0.00000 0.02025 0.02025 2.75552 R19 4.20215 0.00090 0.00000 -0.02813 -0.02814 4.17401 R20 2.69498 -0.00035 0.00000 0.00785 0.00785 2.70283 A1 2.10942 -0.00002 0.00000 -0.00044 -0.00045 2.10897 A2 2.12189 0.00003 0.00000 -0.00149 -0.00149 2.12040 A3 2.05187 -0.00001 0.00000 0.00193 0.00194 2.05381 A4 2.12400 -0.00019 0.00000 -0.00205 -0.00205 2.12195 A5 2.11880 0.00012 0.00000 -0.00041 -0.00041 2.11839 A6 2.04017 0.00007 0.00000 0.00247 0.00247 2.04264 A7 2.04852 -0.00002 0.00000 0.00211 0.00209 2.05061 A8 2.10219 0.00089 0.00000 0.00154 0.00151 2.10370 A9 2.12556 -0.00086 0.00000 -0.00518 -0.00521 2.12035 A10 2.06107 0.00075 0.00000 0.00354 0.00350 2.06457 A11 2.11150 -0.00315 0.00000 -0.00818 -0.00821 2.10329 A12 2.10172 0.00238 0.00000 0.00265 0.00260 2.10432 A13 2.12486 -0.00044 0.00000 -0.00198 -0.00198 2.12287 A14 2.04017 0.00021 0.00000 0.00302 0.00302 2.04319 A15 2.11812 0.00023 0.00000 -0.00108 -0.00108 2.11704 A16 2.09816 -0.00009 0.00000 -0.00140 -0.00141 2.09675 A17 2.05704 0.00003 0.00000 0.00238 0.00239 2.05943 A18 2.12798 0.00006 0.00000 -0.00098 -0.00098 2.12701 A19 2.15181 0.00004 0.00000 -0.00606 -0.00649 2.14532 A20 2.12915 0.00011 0.00000 -0.00637 -0.00679 2.12236 A21 1.94809 0.00006 0.00000 -0.00416 -0.00462 1.94348 A22 2.13474 0.00150 0.00000 -0.00347 -0.00370 2.13103 A23 1.65658 -0.00278 0.00000 0.01845 0.01855 1.67513 A24 2.16908 -0.00087 0.00000 -0.00777 -0.00824 2.16084 A25 1.70997 0.00223 0.00000 -0.01088 -0.01084 1.69913 A26 1.97204 -0.00057 0.00000 0.00587 0.00556 1.97760 A27 2.13125 -0.00278 0.00000 -0.00695 -0.00753 2.12372 A28 1.83524 -0.00118 0.00000 0.01542 0.01612 1.85136 A29 2.25534 0.00051 0.00000 -0.02732 -0.02732 2.22802 D1 -0.01881 -0.00005 0.00000 -0.00115 -0.00116 -0.01997 D2 -3.13749 -0.00009 0.00000 -0.00132 -0.00133 -3.13882 D3 3.12175 0.00003 0.00000 -0.00038 -0.00039 3.12136 D4 0.00307 -0.00002 0.00000 -0.00055 -0.00056 0.00252 D5 0.00491 0.00002 0.00000 0.00351 0.00349 0.00841 D6 -3.13548 0.00007 0.00000 0.00348 0.00348 -3.13200 D7 -3.13569 -0.00006 0.00000 0.00277 0.00275 -3.13294 D8 0.00710 0.00000 0.00000 0.00274 0.00274 0.00984 D9 0.00942 -0.00001 0.00000 -0.00787 -0.00785 0.00158 D10 3.02717 -0.00001 0.00000 -0.02191 -0.02191 3.00526 D11 3.12909 0.00004 0.00000 -0.00774 -0.00773 3.12136 D12 -0.13635 0.00004 0.00000 -0.02177 -0.02179 -0.15814 D13 0.01269 0.00009 0.00000 0.01434 0.01436 0.02705 D14 3.01184 0.00018 0.00000 -0.00123 -0.00119 3.01066 D15 -3.00329 -0.00004 0.00000 0.02806 0.02805 -2.97524 D16 -0.00413 0.00005 0.00000 0.01249 0.01250 0.00837 D17 2.78620 0.00050 0.00000 -0.05141 -0.05135 2.73485 D18 0.02150 -0.00020 0.00000 0.00517 0.00508 0.02659 D19 -0.48481 0.00056 0.00000 -0.06552 -0.06543 -0.55024 D20 3.03368 -0.00013 0.00000 -0.00894 -0.00900 3.02468 D21 -0.02673 -0.00013 0.00000 -0.01265 -0.01266 -0.03939 D22 3.12472 -0.00013 0.00000 -0.00853 -0.00855 3.11617 D23 -3.02672 0.00025 0.00000 0.00376 0.00381 -3.02290 D24 0.12473 0.00025 0.00000 0.00787 0.00792 0.13265 D25 -2.89666 0.00012 0.00000 0.02511 0.02512 -2.87154 D26 -1.10494 0.00130 0.00000 0.02351 0.02354 -1.08140 D27 0.38394 -0.00046 0.00000 0.07537 0.07528 0.45922 D28 0.09919 0.00007 0.00000 0.00922 0.00926 0.10845 D29 1.89091 0.00124 0.00000 0.00762 0.00768 1.89859 D30 -2.90339 -0.00051 0.00000 0.05948 0.05942 -2.84397 D31 0.01828 0.00006 0.00000 0.00359 0.00359 0.02187 D32 -3.12456 0.00001 0.00000 0.00362 0.00361 -3.12095 D33 -3.13361 0.00007 0.00000 -0.00069 -0.00067 -3.13427 D34 0.00673 0.00001 0.00000 -0.00065 -0.00065 0.00609 D35 1.11313 -0.00363 0.00000 -0.07748 -0.07724 1.03589 D36 -3.01237 -0.00227 0.00000 -0.07903 -0.07909 -3.09145 D37 1.70352 -0.00015 0.00000 0.01805 0.01775 1.72127 D38 1.25305 -0.00052 0.00000 -0.00812 -0.00782 1.24523 Item Value Threshold Converged? Maximum Force 0.003627 0.000450 NO RMS Force 0.000972 0.000300 NO Maximum Displacement 0.166116 0.001800 NO RMS Displacement 0.037969 0.001200 NO Predicted change in Energy=-1.572455D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.702415 -1.182892 -0.444388 2 6 0 1.553462 -1.567045 0.162023 3 6 0 0.590714 -0.590843 0.664839 4 6 0 0.909231 0.819832 0.489085 5 6 0 2.143080 1.168149 -0.203226 6 6 0 3.006197 0.218692 -0.638094 7 1 0 -1.225130 -0.410998 1.829057 8 1 0 3.428873 -1.912670 -0.802569 9 1 0 1.317176 -2.619269 0.314623 10 6 0 -0.636193 -0.996743 1.130639 11 6 0 -0.015734 1.787158 0.797320 12 1 0 2.349767 2.229529 -0.345265 13 1 0 3.937201 0.474865 -1.138440 14 1 0 0.086206 2.811278 0.456341 15 8 0 -1.391598 1.200643 -0.555050 16 16 0 -1.967951 -0.138534 -0.529693 17 8 0 -3.225009 -0.538480 0.023063 18 1 0 -0.807218 1.654491 1.526125 19 1 0 -0.913640 -2.042785 1.161436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354770 0.000000 3 C 2.457680 1.460369 0.000000 4 C 2.845660 2.493829 1.456828 0.000000 5 C 2.428664 2.821762 2.501486 1.457053 0.000000 6 C 1.447150 2.437105 2.861388 2.455435 1.354824 7 H 4.603258 3.440352 2.164495 2.804633 4.238953 8 H 1.090234 2.137068 3.457696 3.934911 3.391743 9 H 2.134986 1.089171 2.182867 3.467603 3.910859 10 C 3.696169 2.461310 1.373690 2.469792 3.767003 11 C 4.213238 3.757214 2.457686 1.373423 2.458606 12 H 3.432026 3.912213 3.474058 2.181405 1.090606 13 H 2.180496 3.397471 3.947978 3.454915 2.138723 14 H 4.858936 4.627005 3.445639 2.155065 2.713970 15 O 4.738610 4.104591 2.937194 2.555200 3.552293 16 S 4.786469 3.862572 2.859765 3.199149 4.326036 17 O 5.980647 4.889892 3.869672 4.376543 5.637391 18 H 4.924550 4.220412 2.781645 2.172166 3.454192 19 H 4.048943 2.704024 2.148912 3.459695 4.638527 6 7 8 9 10 6 C 0.000000 7 H 4.938367 0.000000 8 H 2.179085 5.553397 0.000000 9 H 3.437220 3.692329 2.491317 0.000000 10 C 4.227612 1.085234 4.593579 2.667231 0.000000 11 C 3.694937 2.712750 5.302234 4.628849 2.871616 12 H 2.135442 4.947722 4.304812 5.001253 4.637141 13 H 1.087538 6.020005 2.464047 4.306923 5.313218 14 H 4.055322 3.739922 5.922328 5.570118 3.934154 15 O 4.506852 2.882544 5.743772 4.762931 2.870660 16 S 4.988137 2.487915 5.687507 4.202258 2.294952 17 O 6.311764 2.697662 6.844283 5.004611 2.852840 18 H 4.613837 2.129005 6.007655 4.924003 2.686020 19 H 4.870082 1.790383 4.767773 2.454784 1.082648 11 12 13 14 15 11 C 0.000000 12 H 2.663979 0.000000 13 H 4.592927 2.495580 0.000000 14 H 1.084196 2.470771 4.778317 0.000000 15 O 2.016408 3.885926 5.409547 2.408519 0.000000 16 S 3.046375 4.927923 5.968053 3.727361 1.458157 17 O 4.038256 6.235035 7.326200 4.729985 2.592327 18 H 1.084069 3.714744 5.567848 1.811299 2.208793 19 H 3.950604 5.583246 5.929472 5.005875 3.700620 16 17 18 19 16 S 0.000000 17 O 1.430276 0.000000 18 H 2.964562 3.593609 0.000000 19 H 2.756385 2.983497 3.716742 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.726839 -1.116708 -0.438864 2 6 0 1.569913 -1.551947 0.115655 3 6 0 0.571110 -0.619893 0.631742 4 6 0 0.862393 0.803698 0.527397 5 6 0 2.107449 1.208777 -0.111937 6 6 0 3.004119 0.298284 -0.561973 7 1 0 -1.281170 -0.530873 1.748062 8 1 0 3.479734 -1.814124 -0.806791 9 1 0 1.353320 -2.614732 0.214999 10 6 0 -0.659168 -1.072287 1.042572 11 6 0 -0.092840 1.736331 0.849914 12 1 0 2.293949 2.279603 -0.201218 13 1 0 3.943096 0.596316 -1.022667 14 1 0 -0.004432 2.776521 0.557221 15 8 0 -1.415439 1.181006 -0.567214 16 16 0 -1.961673 -0.170034 -0.617615 17 8 0 -3.224724 -0.620985 -0.120590 18 1 0 -0.901788 1.554511 1.548305 19 1 0 -0.913521 -2.124376 1.019328 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0439585 0.7015700 0.5993592 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5255562320 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.006299 0.003637 0.001288 Ang= 0.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.402807464241E-02 A.U. after 16 cycles NFock= 15 Conv=0.89D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001474532 0.001773513 -0.000683772 2 6 -0.001972223 0.000745830 0.001535069 3 6 0.007831976 0.003422106 -0.002886121 4 6 0.004470967 -0.006789669 -0.001892441 5 6 -0.001804046 0.000469991 0.001639038 6 6 0.000530986 -0.002287062 -0.000157309 7 1 0.000501164 -0.000052334 0.001745222 8 1 -0.000024708 -0.000005199 -0.000065166 9 1 -0.000054850 -0.000005723 -0.000109137 10 6 -0.006623701 -0.000174263 -0.001982654 11 6 -0.007830706 0.002471814 -0.003196526 12 1 -0.000016551 0.000006320 -0.000044403 13 1 -0.000014146 -0.000000471 -0.000037952 14 1 0.000677636 0.000468682 0.000280319 15 8 0.005123648 0.006959341 0.003014122 16 16 0.000018043 -0.006203146 0.001679160 17 8 -0.002491943 -0.000079952 -0.000435899 18 1 -0.000105911 -0.000038890 0.000728614 19 1 0.000309833 -0.000680887 0.000869837 ------------------------------------------------------------------- Cartesian Forces: Max 0.007831976 RMS 0.002772790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006769880 RMS 0.001480818 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05358 0.00453 0.00538 0.00818 0.01014 Eigenvalues --- 0.01224 0.01798 0.02031 0.02125 0.02259 Eigenvalues --- 0.02335 0.02693 0.02851 0.02990 0.03059 Eigenvalues --- 0.03652 0.05451 0.07127 0.07981 0.08296 Eigenvalues --- 0.08914 0.10364 0.10623 0.10938 0.11144 Eigenvalues --- 0.11184 0.11867 0.14699 0.14822 0.16149 Eigenvalues --- 0.16820 0.20225 0.25420 0.26221 0.26389 Eigenvalues --- 0.26566 0.27321 0.27469 0.27667 0.28020 Eigenvalues --- 0.33605 0.39349 0.39672 0.43519 0.44457 Eigenvalues --- 0.49666 0.59592 0.65179 0.70453 0.71312 Eigenvalues --- 0.79668 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D17 D30 1 -0.68070 -0.32459 0.31172 -0.26791 0.25682 R19 A29 R18 R7 R6 1 -0.18439 -0.14916 0.14390 0.10453 -0.10295 RFO step: Lambda0=1.273653244D-03 Lambda=-6.60039498D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03501054 RMS(Int)= 0.00064101 Iteration 2 RMS(Cart)= 0.00080242 RMS(Int)= 0.00012419 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00012419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56014 0.00113 0.00000 -0.00098 -0.00099 2.55916 R2 2.73472 -0.00173 0.00000 0.00155 0.00155 2.73627 R3 2.06024 0.00001 0.00000 -0.00017 -0.00017 2.06008 R4 2.75970 -0.00154 0.00000 0.00143 0.00143 2.76113 R5 2.05823 0.00000 0.00000 0.00015 0.00015 2.05838 R6 2.75301 -0.00364 0.00000 0.00479 0.00480 2.75781 R7 2.59590 0.00567 0.00000 -0.00379 -0.00379 2.59211 R8 2.75343 -0.00134 0.00000 0.00300 0.00301 2.75644 R9 2.59539 0.00609 0.00000 -0.00521 -0.00521 2.59018 R10 2.56025 0.00118 0.00000 -0.00121 -0.00121 2.55904 R11 2.06095 0.00001 0.00000 0.00005 0.00005 2.06100 R12 2.05515 0.00001 0.00000 0.00025 0.00025 2.05540 R13 2.05080 0.00082 0.00000 -0.00044 -0.00044 2.05036 R14 2.04591 0.00060 0.00000 -0.00035 -0.00035 2.04556 R15 2.04883 0.00042 0.00000 -0.00066 -0.00066 2.04818 R16 3.81046 -0.00398 0.00000 0.12147 0.12163 3.93209 R17 2.04859 0.00125 0.00000 -0.00060 -0.00037 2.04823 R18 2.75552 0.00677 0.00000 -0.00789 -0.00789 2.74763 R19 4.17401 -0.00114 0.00000 -0.00660 -0.00686 4.16715 R20 2.70283 0.00204 0.00000 -0.00436 -0.00436 2.69847 A1 2.10897 -0.00051 0.00000 -0.00023 -0.00025 2.10872 A2 2.12040 0.00026 0.00000 0.00073 0.00074 2.12114 A3 2.05381 0.00025 0.00000 -0.00050 -0.00049 2.05332 A4 2.12195 -0.00013 0.00000 0.00061 0.00059 2.12254 A5 2.11839 0.00006 0.00000 0.00002 0.00003 2.11842 A6 2.04264 0.00007 0.00000 -0.00059 -0.00059 2.04205 A7 2.05061 0.00080 0.00000 0.00040 0.00035 2.05096 A8 2.10370 0.00037 0.00000 -0.00081 -0.00086 2.10284 A9 2.12035 -0.00118 0.00000 0.00269 0.00264 2.12299 A10 2.06457 0.00019 0.00000 -0.00223 -0.00232 2.06225 A11 2.10329 -0.00023 0.00000 0.00670 0.00662 2.10990 A12 2.10432 0.00003 0.00000 -0.00112 -0.00121 2.10311 A13 2.12287 0.00005 0.00000 0.00110 0.00110 2.12397 A14 2.04319 -0.00002 0.00000 -0.00122 -0.00122 2.04197 A15 2.11704 -0.00003 0.00000 0.00016 0.00016 2.11720 A16 2.09675 -0.00040 0.00000 0.00086 0.00084 2.09759 A17 2.05943 0.00020 0.00000 -0.00101 -0.00101 2.05843 A18 2.12701 0.00020 0.00000 0.00016 0.00016 2.12717 A19 2.14532 -0.00065 0.00000 0.00086 0.00072 2.14604 A20 2.12236 -0.00018 0.00000 0.00421 0.00408 2.12644 A21 1.94348 0.00005 0.00000 0.00583 0.00569 1.94917 A22 2.13103 -0.00089 0.00000 0.00080 0.00063 2.13166 A23 1.67513 -0.00141 0.00000 -0.00273 -0.00299 1.67215 A24 2.16084 0.00048 0.00000 0.00341 0.00324 2.16407 A25 1.69913 0.00163 0.00000 0.03876 0.03871 1.73784 A26 1.97760 0.00025 0.00000 0.00004 0.00004 1.97764 A27 2.12372 0.00030 0.00000 0.00352 0.00301 2.12673 A28 1.85136 -0.00048 0.00000 0.01653 0.01716 1.86852 A29 2.22802 -0.00068 0.00000 0.01777 0.01777 2.24580 D1 -0.01997 -0.00006 0.00000 -0.00045 -0.00046 -0.02043 D2 -3.13882 -0.00018 0.00000 -0.00217 -0.00217 -3.14099 D3 3.12136 0.00007 0.00000 0.00067 0.00066 3.12202 D4 0.00252 -0.00006 0.00000 -0.00105 -0.00105 0.00146 D5 0.00841 0.00004 0.00000 -0.00598 -0.00599 0.00242 D6 -3.13200 0.00008 0.00000 -0.00503 -0.00503 -3.13703 D7 -3.13294 -0.00008 0.00000 -0.00705 -0.00706 -3.14000 D8 0.00984 -0.00004 0.00000 -0.00610 -0.00610 0.00374 D9 0.00158 -0.00003 0.00000 0.01419 0.01421 0.01579 D10 3.00526 -0.00024 0.00000 0.03271 0.03271 3.03797 D11 3.12136 0.00009 0.00000 0.01585 0.01586 3.13722 D12 -0.15814 -0.00012 0.00000 0.03436 0.03436 -0.12378 D13 0.02705 0.00013 0.00000 -0.02137 -0.02135 0.00570 D14 3.01066 0.00004 0.00000 0.00229 0.00233 3.01299 D15 -2.97524 0.00022 0.00000 -0.03977 -0.03978 -3.01502 D16 0.00837 0.00013 0.00000 -0.01611 -0.01610 -0.00773 D17 2.73485 -0.00134 0.00000 0.03843 0.03844 2.77329 D18 0.02659 0.00088 0.00000 0.00578 0.00575 0.03233 D19 -0.55024 -0.00140 0.00000 0.05749 0.05752 -0.49272 D20 3.02468 0.00082 0.00000 0.02484 0.02483 3.04950 D21 -0.03939 -0.00015 0.00000 0.01592 0.01590 -0.02349 D22 3.11617 -0.00011 0.00000 0.01243 0.01240 3.12857 D23 -3.02290 -0.00003 0.00000 -0.00848 -0.00842 -3.03133 D24 0.13265 0.00000 0.00000 -0.01197 -0.01192 0.12073 D25 -2.87154 0.00017 0.00000 -0.03754 -0.03756 -2.90910 D26 -1.08140 0.00098 0.00000 0.00759 0.00740 -1.07400 D27 0.45922 0.00125 0.00000 -0.06664 -0.06649 0.39273 D28 0.10845 0.00009 0.00000 -0.01342 -0.01340 0.09505 D29 1.89859 0.00090 0.00000 0.03171 0.03156 1.93016 D30 -2.84397 0.00118 0.00000 -0.04252 -0.04233 -2.88630 D31 0.02187 0.00005 0.00000 -0.00202 -0.00202 0.01986 D32 -3.12095 0.00001 0.00000 -0.00301 -0.00301 -3.12397 D33 -3.13427 0.00001 0.00000 0.00160 0.00162 -3.13265 D34 0.00609 -0.00003 0.00000 0.00062 0.00062 0.00671 D35 1.03589 0.00167 0.00000 -0.03186 -0.03186 1.00403 D36 -3.09145 0.00078 0.00000 -0.02346 -0.02330 -3.11475 D37 1.72127 0.00165 0.00000 0.09186 0.09157 1.81284 D38 1.24523 0.00150 0.00000 0.08356 0.08385 1.32908 Item Value Threshold Converged? Maximum Force 0.006770 0.000450 NO RMS Force 0.001481 0.000300 NO Maximum Displacement 0.157460 0.001800 NO RMS Displacement 0.034935 0.001200 NO Predicted change in Energy= 3.113517D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.698400 -1.184304 -0.454904 2 6 0 1.548879 -1.565153 0.151348 3 6 0 0.594153 -0.586487 0.666708 4 6 0 0.913551 0.826125 0.487076 5 6 0 2.154709 1.169512 -0.197944 6 6 0 3.011853 0.217539 -0.637109 7 1 0 -1.207974 -0.386799 1.845942 8 1 0 3.418295 -1.915590 -0.822853 9 1 0 1.304274 -2.617003 0.293619 10 6 0 -0.616851 -0.992398 1.166932 11 6 0 0.003067 1.799578 0.806652 12 1 0 2.368510 2.230433 -0.332931 13 1 0 3.945794 0.470519 -1.133879 14 1 0 0.125624 2.829378 0.491662 15 8 0 -1.444440 1.190231 -0.558277 16 16 0 -1.998800 -0.153798 -0.540102 17 8 0 -3.271868 -0.587552 -0.060262 18 1 0 -0.815634 1.658534 1.502798 19 1 0 -0.889694 -2.038389 1.223350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354247 0.000000 3 C 2.458303 1.461124 0.000000 4 C 2.848655 2.496911 1.459368 0.000000 5 C 2.429420 2.822664 2.503297 1.458644 0.000000 6 C 1.447969 2.437201 2.862109 2.457038 1.354184 7 H 4.603223 3.443894 2.162898 2.796170 4.231692 8 H 1.090145 2.136959 3.458481 3.937850 3.391905 9 H 2.134596 1.089249 2.183223 3.470623 3.911851 10 C 3.695682 2.459643 1.371684 2.472117 3.770715 11 C 4.214249 3.760369 2.462169 1.370665 2.456779 12 H 3.432803 3.913157 3.476012 2.182063 1.090635 13 H 2.180697 3.397200 3.948781 3.456652 2.138352 14 H 4.860536 4.631778 3.452288 2.152644 2.710701 15 O 4.776214 4.129850 2.968699 2.604891 3.617201 16 S 4.809666 3.880213 2.892579 3.239928 4.372627 17 O 6.012981 4.923421 3.933777 4.451493 5.705609 18 H 4.925724 4.220130 2.779688 2.171331 3.457544 19 H 4.052211 2.705509 2.149342 3.463991 4.645332 6 7 8 9 10 6 C 0.000000 7 H 4.933326 0.000000 8 H 2.179435 5.555361 0.000000 9 H 3.437544 3.700663 2.491501 0.000000 10 C 4.229184 1.085003 4.592813 2.663219 0.000000 11 C 3.693249 2.706841 5.302976 4.632768 2.882574 12 H 2.134984 4.938484 4.304833 5.002280 4.642048 13 H 1.087670 6.014619 2.463434 4.306759 5.315222 14 H 4.052918 3.735820 5.923205 5.575976 3.951359 15 O 4.561895 2.884997 5.776013 4.772441 2.902606 16 S 5.025330 2.524461 5.703401 4.203899 2.350957 17 O 6.361294 2.816660 6.863200 5.018463 2.952798 18 H 4.615769 2.110702 6.009091 4.923042 2.679508 19 H 4.875714 1.793509 4.770828 2.452079 1.082462 11 12 13 14 15 11 C 0.000000 12 H 2.660753 0.000000 13 H 4.590986 2.495323 0.000000 14 H 1.083848 2.463580 4.774966 0.000000 15 O 2.080772 3.958710 5.468448 2.500855 0.000000 16 S 3.104335 4.980048 6.006708 3.804873 1.453981 17 O 4.144289 6.311042 7.373385 4.850050 2.597696 18 H 1.083875 3.719643 5.570874 1.810867 2.205161 19 H 3.962405 5.591132 5.935747 5.026072 3.729065 16 17 18 19 16 S 0.000000 17 O 1.427967 0.000000 18 H 2.976218 3.677111 0.000000 19 H 2.809192 3.070397 3.708210 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.719294 -1.140641 -0.453195 2 6 0 1.563764 -1.555326 0.118444 3 6 0 0.585442 -0.605840 0.644037 4 6 0 0.888184 0.815789 0.513373 5 6 0 2.137383 1.196673 -0.136298 6 6 0 3.016295 0.270223 -0.586873 7 1 0 -1.241844 -0.466589 1.792847 8 1 0 3.456487 -1.850556 -0.828672 9 1 0 1.331398 -2.614242 0.224114 10 6 0 -0.629143 -1.043188 1.107745 11 6 0 -0.042041 1.766616 0.844027 12 1 0 2.338684 2.264014 -0.235024 13 1 0 3.956001 0.550852 -1.057217 14 1 0 0.071971 2.807080 0.562671 15 8 0 -1.454041 1.179389 -0.567012 16 16 0 -1.989523 -0.171986 -0.600286 17 8 0 -3.265364 -0.637386 -0.159014 18 1 0 -0.871991 1.593369 1.519270 19 1 0 -0.888159 -2.094024 1.127235 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0172685 0.6888106 0.5906298 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2353631564 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.006584 -0.003120 0.002339 Ang= 0.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.371754509496E-02 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068375 -0.000084805 0.000016235 2 6 0.000094296 -0.000043605 -0.000006448 3 6 -0.000113051 -0.000151008 0.000133750 4 6 -0.000488092 0.000428441 -0.000063126 5 6 0.000143121 0.000015975 -0.000125714 6 6 -0.000023700 0.000133150 0.000022960 7 1 -0.000048075 -0.000018409 -0.000026447 8 1 0.000004021 -0.000006526 0.000001533 9 1 0.000004647 -0.000005081 -0.000003095 10 6 -0.000151191 -0.000012697 -0.000063989 11 6 0.000636629 -0.000192012 0.000385817 12 1 -0.000001518 0.000004562 -0.000012409 13 1 0.000005983 0.000003961 0.000002419 14 1 -0.000113326 -0.000159020 -0.000200442 15 8 -0.000273766 -0.000263377 0.000035439 16 16 0.000107318 0.000367750 -0.000271590 17 8 0.000287406 -0.000041206 0.000101301 18 1 -0.000003899 0.000058686 -0.000001955 19 1 0.000001571 -0.000034778 0.000075764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000636629 RMS 0.000174154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000576811 RMS 0.000155144 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04892 0.00409 0.00817 0.00847 0.01026 Eigenvalues --- 0.01219 0.01798 0.02031 0.02148 0.02260 Eigenvalues --- 0.02336 0.02701 0.02860 0.03047 0.03083 Eigenvalues --- 0.03694 0.05423 0.07142 0.08046 0.08318 Eigenvalues --- 0.08939 0.10364 0.10624 0.10938 0.11144 Eigenvalues --- 0.11185 0.11879 0.14699 0.14827 0.16170 Eigenvalues --- 0.16836 0.20239 0.25475 0.26222 0.26390 Eigenvalues --- 0.26567 0.27334 0.27476 0.27670 0.28020 Eigenvalues --- 0.33773 0.39359 0.39706 0.43582 0.44464 Eigenvalues --- 0.49684 0.59659 0.65181 0.70484 0.71320 Eigenvalues --- 0.79843 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D17 D30 1 -0.69263 -0.32441 0.31367 -0.26283 0.25058 R19 A29 R18 D15 R7 1 -0.16449 -0.14624 0.13617 0.10353 0.09757 RFO step: Lambda0=1.190764095D-06 Lambda=-2.36476408D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01065344 RMS(Int)= 0.00005099 Iteration 2 RMS(Cart)= 0.00008800 RMS(Int)= 0.00000573 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55916 0.00000 0.00000 0.00017 0.00017 2.55933 R2 2.73627 0.00014 0.00000 -0.00010 -0.00010 2.73617 R3 2.06008 0.00001 0.00000 0.00003 0.00003 2.06011 R4 2.76113 0.00007 0.00000 -0.00027 -0.00027 2.76085 R5 2.05838 0.00000 0.00000 0.00002 0.00002 2.05840 R6 2.75781 0.00028 0.00000 -0.00020 -0.00020 2.75760 R7 2.59211 0.00019 0.00000 0.00081 0.00081 2.59291 R8 2.75644 0.00011 0.00000 -0.00017 -0.00018 2.75626 R9 2.59018 -0.00058 0.00000 0.00009 0.00009 2.59027 R10 2.55904 -0.00007 0.00000 0.00011 0.00011 2.55914 R11 2.06100 0.00001 0.00000 0.00001 0.00001 2.06101 R12 2.05540 0.00000 0.00000 0.00001 0.00001 2.05540 R13 2.05036 0.00000 0.00000 0.00022 0.00022 2.05058 R14 2.04556 0.00004 0.00000 0.00027 0.00027 2.04582 R15 2.04818 -0.00011 0.00000 -0.00026 -0.00026 2.04791 R16 3.93209 -0.00013 0.00000 -0.00730 -0.00730 3.92479 R17 2.04823 -0.00013 0.00000 0.00024 0.00025 2.04848 R18 2.74763 -0.00045 0.00000 0.00044 0.00044 2.74807 R19 4.16715 0.00017 0.00000 0.00829 0.00828 4.17543 R20 2.69847 -0.00021 0.00000 -0.00013 -0.00013 2.69834 A1 2.10872 0.00006 0.00000 0.00008 0.00007 2.10879 A2 2.12114 -0.00004 0.00000 -0.00010 -0.00010 2.12105 A3 2.05332 -0.00003 0.00000 0.00002 0.00002 2.05334 A4 2.12254 0.00000 0.00000 -0.00011 -0.00011 2.12243 A5 2.11842 -0.00001 0.00000 0.00000 0.00001 2.11842 A6 2.04205 0.00001 0.00000 0.00013 0.00013 2.04218 A7 2.05096 -0.00010 0.00000 0.00001 0.00000 2.05095 A8 2.10284 0.00002 0.00000 0.00018 0.00019 2.10303 A9 2.12299 0.00008 0.00000 -0.00039 -0.00038 2.12260 A10 2.06225 0.00007 0.00000 0.00021 0.00019 2.06244 A11 2.10990 -0.00024 0.00000 -0.00037 -0.00037 2.10954 A12 2.10311 0.00017 0.00000 0.00060 0.00060 2.10370 A13 2.12397 -0.00006 0.00000 -0.00024 -0.00025 2.12372 A14 2.04197 0.00003 0.00000 0.00011 0.00012 2.04209 A15 2.11720 0.00003 0.00000 0.00012 0.00012 2.11732 A16 2.09759 0.00003 0.00000 -0.00001 -0.00002 2.09757 A17 2.05843 -0.00001 0.00000 0.00005 0.00005 2.05847 A18 2.12717 -0.00002 0.00000 -0.00003 -0.00003 2.12714 A19 2.14604 0.00005 0.00000 0.00051 0.00051 2.14655 A20 2.12644 0.00000 0.00000 -0.00022 -0.00023 2.12622 A21 1.94917 -0.00005 0.00000 -0.00096 -0.00096 1.94820 A22 2.13166 0.00022 0.00000 0.00037 0.00035 2.13201 A23 1.67215 -0.00039 0.00000 -0.00275 -0.00275 1.66939 A24 2.16407 -0.00004 0.00000 0.00006 0.00007 2.16414 A25 1.73784 -0.00003 0.00000 -0.00843 -0.00843 1.72940 A26 1.97764 -0.00014 0.00000 0.00014 0.00014 1.97778 A27 2.12673 -0.00040 0.00000 0.00037 0.00035 2.12708 A28 1.86852 -0.00011 0.00000 0.00586 0.00588 1.87440 A29 2.24580 0.00021 0.00000 0.00141 0.00141 2.24721 D1 -0.02043 0.00000 0.00000 -0.00004 -0.00004 -0.02048 D2 -3.14099 -0.00002 0.00000 -0.00151 -0.00151 3.14069 D3 3.12202 0.00001 0.00000 0.00055 0.00055 3.12256 D4 0.00146 -0.00001 0.00000 -0.00092 -0.00092 0.00055 D5 0.00242 0.00001 0.00000 0.00289 0.00289 0.00531 D6 -3.13703 0.00000 0.00000 0.00297 0.00297 -3.13406 D7 -3.14000 0.00000 0.00000 0.00232 0.00232 -3.13768 D8 0.00374 0.00000 0.00000 0.00240 0.00240 0.00614 D9 0.01579 -0.00003 0.00000 -0.00655 -0.00655 0.00924 D10 3.03797 -0.00003 0.00000 -0.00837 -0.00837 3.02960 D11 3.13722 -0.00001 0.00000 -0.00515 -0.00515 3.13207 D12 -0.12378 -0.00002 0.00000 -0.00697 -0.00697 -0.13075 D13 0.00570 0.00004 0.00000 0.01018 0.01018 0.01588 D14 3.01299 0.00008 0.00000 0.01386 0.01386 3.02685 D15 -3.01502 0.00005 0.00000 0.01198 0.01198 -3.00304 D16 -0.00773 0.00009 0.00000 0.01566 0.01566 0.00793 D17 2.77329 0.00005 0.00000 0.00094 0.00094 2.77423 D18 0.03233 0.00006 0.00000 0.00327 0.00327 0.03560 D19 -0.49272 0.00003 0.00000 -0.00093 -0.00093 -0.49365 D20 3.04950 0.00005 0.00000 0.00140 0.00140 3.05091 D21 -0.02349 -0.00003 0.00000 -0.00781 -0.00781 -0.03130 D22 3.12857 -0.00002 0.00000 -0.00712 -0.00712 3.12145 D23 -3.03133 -0.00003 0.00000 -0.01140 -0.01140 -3.04273 D24 0.12073 -0.00002 0.00000 -0.01071 -0.01071 0.11002 D25 -2.90910 0.00016 0.00000 0.00187 0.00187 -2.90724 D26 -1.07400 -0.00008 0.00000 -0.01012 -0.01012 -1.08412 D27 0.39273 -0.00013 0.00000 -0.00276 -0.00275 0.38997 D28 0.09505 0.00019 0.00000 0.00560 0.00560 0.10065 D29 1.93016 -0.00005 0.00000 -0.00639 -0.00639 1.92377 D30 -2.88630 -0.00010 0.00000 0.00098 0.00098 -2.88533 D31 0.01986 0.00001 0.00000 0.00120 0.00120 0.02105 D32 -3.12397 0.00001 0.00000 0.00111 0.00111 -3.12285 D33 -3.13265 -0.00001 0.00000 0.00047 0.00047 -3.13218 D34 0.00671 0.00000 0.00000 0.00039 0.00039 0.00710 D35 1.00403 -0.00055 0.00000 -0.01282 -0.01284 0.99119 D36 -3.11475 -0.00043 0.00000 -0.01518 -0.01516 -3.12991 D37 1.81284 -0.00019 0.00000 0.00803 0.00801 1.82085 D38 1.32908 -0.00026 0.00000 0.00437 0.00439 1.33347 Item Value Threshold Converged? Maximum Force 0.000577 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.033100 0.001800 NO RMS Displacement 0.010666 0.001200 NO Predicted change in Energy=-1.125499D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.697800 -1.185257 -0.451783 2 6 0 1.550044 -1.565830 0.158178 3 6 0 0.593115 -0.586844 0.668410 4 6 0 0.912178 0.825507 0.487003 5 6 0 2.148866 1.168532 -0.206038 6 6 0 3.006840 0.216290 -0.643169 7 1 0 -1.215440 -0.385903 1.838987 8 1 0 3.419219 -1.916733 -0.816404 9 1 0 1.308161 -2.617541 0.306082 10 6 0 -0.620556 -0.992233 1.163740 11 6 0 0.005679 1.799283 0.816963 12 1 0 2.359006 2.229250 -0.348204 13 1 0 3.938122 0.468924 -1.145086 14 1 0 0.124569 2.828984 0.500728 15 8 0 -1.441680 1.202081 -0.547604 16 16 0 -1.986697 -0.146140 -0.548200 17 8 0 -3.257313 -0.596842 -0.077777 18 1 0 -0.807594 1.657330 1.519463 19 1 0 -0.892470 -2.038481 1.222541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354338 0.000000 3 C 2.458176 1.460980 0.000000 4 C 2.848322 2.496696 1.459262 0.000000 5 C 2.429412 2.822760 2.503272 1.458551 0.000000 6 C 1.447919 2.437285 2.862050 2.456836 1.354241 7 H 4.604350 3.444597 2.163677 2.796807 4.232842 8 H 1.090161 2.136997 3.458344 3.937512 3.391932 9 H 2.134688 1.089257 2.183187 3.470463 3.911957 10 C 3.695762 2.460014 1.372110 2.472129 3.770264 11 C 4.214821 3.760724 2.461859 1.370713 2.457159 12 H 3.432837 3.913243 3.475955 2.182058 1.090638 13 H 2.180685 3.397299 3.948733 3.456473 2.138387 14 H 4.862399 4.632894 3.451888 2.152774 2.711899 15 O 4.779524 4.136408 2.969736 2.598627 3.606912 16 S 4.799330 3.875955 2.886137 3.227881 4.352967 17 O 5.995789 4.909715 3.922078 4.441476 5.688565 18 H 4.924825 4.219042 2.778956 2.171525 3.457880 19 H 4.052331 2.705946 2.149714 3.464129 4.644943 6 7 8 9 10 6 C 0.000000 7 H 4.934712 0.000000 8 H 2.179416 5.556492 0.000000 9 H 3.437613 3.701158 2.491520 0.000000 10 C 4.228882 1.085118 4.592978 2.664048 0.000000 11 C 3.693889 2.703831 5.303670 4.633119 2.881837 12 H 2.135112 4.939585 4.304931 5.002375 4.641305 13 H 1.087673 6.016197 2.463464 4.306839 5.314810 14 H 4.054893 3.731227 5.925486 5.577043 3.949239 15 O 4.557438 2.875533 5.781659 4.783295 2.901371 16 S 5.007572 2.520116 5.694809 4.206389 2.347968 17 O 6.341961 2.808509 6.845711 5.007407 2.941120 18 H 4.615569 2.107899 6.008007 4.921711 2.679871 19 H 4.875395 1.793134 4.771035 2.453158 1.082603 11 12 13 14 15 11 C 0.000000 12 H 2.660946 0.000000 13 H 4.591688 2.495471 0.000000 14 H 1.083708 2.464361 4.777214 0.000000 15 O 2.076907 3.942087 5.462305 2.489769 0.000000 16 S 3.101275 4.956572 5.986490 3.795926 1.454216 17 O 4.145974 6.293089 7.351823 4.848513 2.598728 18 H 1.084006 3.720568 5.570813 1.810945 2.209544 19 H 3.962271 5.590426 5.935264 5.024698 3.733133 16 17 18 19 16 S 0.000000 17 O 1.427899 0.000000 18 H 2.986305 3.692370 0.000000 19 H 2.813149 3.059678 3.708691 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.717222 -1.139297 -0.450437 2 6 0 1.564530 -1.555148 0.126278 3 6 0 0.583203 -0.606349 0.647086 4 6 0 0.883443 0.815432 0.513526 5 6 0 2.127157 1.197575 -0.145650 6 6 0 3.007795 0.271833 -0.594476 7 1 0 -1.249491 -0.467691 1.788798 8 1 0 3.456564 -1.848616 -0.822849 9 1 0 1.336428 -2.614329 0.238462 10 6 0 -0.632889 -1.044576 1.107264 11 6 0 -0.044072 1.765161 0.854969 12 1 0 2.323278 2.265108 -0.252433 13 1 0 3.944090 0.553333 -1.071073 14 1 0 0.064512 2.805512 0.571589 15 8 0 -1.456587 1.187183 -0.553677 16 16 0 -1.980371 -0.168480 -0.604373 17 8 0 -3.252227 -0.652111 -0.171498 18 1 0 -0.867809 1.590078 1.537519 19 1 0 -0.889460 -2.096091 1.129996 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0093813 0.6920146 0.5929478 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3769100213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000645 0.000265 -0.000592 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372500221465E-02 A.U. after 15 cycles NFock= 14 Conv=0.89D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047359 -0.000031702 0.000000943 2 6 0.000035494 -0.000025887 -0.000059320 3 6 -0.000049945 -0.000125641 0.000098411 4 6 0.000002943 0.000095459 0.000299125 5 6 0.000030702 0.000018751 0.000007484 6 6 -0.000013244 0.000039499 -0.000005998 7 1 0.000032141 -0.000062540 0.000075629 8 1 0.000003703 -0.000002261 0.000010120 9 1 0.000016098 0.000001088 0.000023462 10 6 0.000190454 0.000163221 -0.000122023 11 6 -0.000076915 -0.000089064 -0.000241014 12 1 0.000006317 -0.000000483 0.000006264 13 1 -0.000004058 0.000001857 -0.000000956 14 1 0.000048068 -0.000010446 -0.000056585 15 8 -0.000083304 -0.000085911 0.000125515 16 16 -0.000071824 0.000044058 -0.000109836 17 8 -0.000017426 0.000029195 0.000013889 18 1 0.000047322 0.000003706 0.000000432 19 1 -0.000049164 0.000037101 -0.000065543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299125 RMS 0.000080172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000473495 RMS 0.000089193 Search for a saddle point. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04597 0.00322 0.00794 0.00829 0.01040 Eigenvalues --- 0.01213 0.01792 0.02035 0.02252 0.02300 Eigenvalues --- 0.02339 0.02715 0.02856 0.03052 0.03098 Eigenvalues --- 0.03775 0.05457 0.07157 0.08072 0.08325 Eigenvalues --- 0.08948 0.10365 0.10625 0.10938 0.11145 Eigenvalues --- 0.11185 0.12036 0.14699 0.14829 0.16206 Eigenvalues --- 0.16882 0.20248 0.25477 0.26222 0.26393 Eigenvalues --- 0.26567 0.27333 0.27481 0.27674 0.28020 Eigenvalues --- 0.33941 0.39364 0.39744 0.43618 0.44510 Eigenvalues --- 0.49710 0.59801 0.65182 0.70507 0.71333 Eigenvalues --- 0.79974 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D17 D30 1 -0.69450 -0.32378 0.31797 -0.26006 0.24978 R19 A29 R18 D15 D25 1 -0.16391 -0.14380 0.13140 0.10527 0.10270 RFO step: Lambda0=5.588580487D-09 Lambda=-5.11369025D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00287378 RMS(Int)= 0.00000398 Iteration 2 RMS(Cart)= 0.00000855 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55933 -0.00005 0.00000 -0.00009 -0.00009 2.55923 R2 2.73617 0.00003 0.00000 0.00011 0.00011 2.73628 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06010 R4 2.76085 0.00003 0.00000 0.00010 0.00010 2.76096 R5 2.05840 0.00000 0.00000 -0.00001 -0.00001 2.05839 R6 2.75760 -0.00002 0.00000 0.00012 0.00012 2.75773 R7 2.59291 -0.00023 0.00000 -0.00031 -0.00031 2.59260 R8 2.75626 0.00002 0.00000 0.00027 0.00027 2.75653 R9 2.59027 -0.00004 0.00000 -0.00023 -0.00023 2.59004 R10 2.55914 -0.00002 0.00000 -0.00008 -0.00008 2.55906 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06100 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05058 -0.00001 0.00000 0.00000 0.00000 2.05058 R14 2.04582 -0.00003 0.00000 -0.00004 -0.00004 2.04579 R15 2.04791 0.00001 0.00000 0.00009 0.00009 2.04800 R16 3.92479 0.00021 0.00000 0.00334 0.00335 3.92813 R17 2.04848 0.00003 0.00000 -0.00009 -0.00009 2.04838 R18 2.74807 -0.00003 0.00000 -0.00035 -0.00035 2.74772 R19 4.17543 -0.00013 0.00000 -0.00479 -0.00479 4.17064 R20 2.69834 0.00001 0.00000 -0.00010 -0.00010 2.69824 A1 2.10879 -0.00001 0.00000 -0.00001 -0.00001 2.10878 A2 2.12105 0.00000 0.00000 0.00003 0.00003 2.12108 A3 2.05334 0.00001 0.00000 -0.00002 -0.00002 2.05332 A4 2.12243 -0.00002 0.00000 0.00000 0.00000 2.12242 A5 2.11842 0.00001 0.00000 0.00004 0.00004 2.11847 A6 2.04218 0.00001 0.00000 -0.00005 -0.00005 2.04213 A7 2.05095 0.00004 0.00000 0.00011 0.00011 2.05106 A8 2.10303 0.00005 0.00000 0.00019 0.00019 2.10322 A9 2.12260 -0.00010 0.00000 -0.00036 -0.00036 2.12225 A10 2.06244 -0.00004 0.00000 -0.00020 -0.00020 2.06224 A11 2.10954 0.00018 0.00000 0.00071 0.00071 2.11024 A12 2.10370 -0.00014 0.00000 -0.00071 -0.00071 2.10299 A13 2.12372 0.00001 0.00000 0.00008 0.00008 2.12380 A14 2.04209 0.00000 0.00000 -0.00002 -0.00002 2.04206 A15 2.11732 -0.00001 0.00000 -0.00005 -0.00005 2.11727 A16 2.09757 0.00001 0.00000 0.00004 0.00004 2.09761 A17 2.05847 0.00000 0.00000 -0.00005 -0.00005 2.05843 A18 2.12714 -0.00001 0.00000 0.00001 0.00001 2.12714 A19 2.14655 0.00002 0.00000 -0.00011 -0.00011 2.14645 A20 2.12622 0.00002 0.00000 0.00018 0.00018 2.12640 A21 1.94820 -0.00004 0.00000 -0.00020 -0.00020 1.94801 A22 2.13201 -0.00014 0.00000 -0.00069 -0.00069 2.13132 A23 1.66939 0.00047 0.00000 0.00353 0.00353 1.67293 A24 2.16414 0.00001 0.00000 0.00019 0.00019 2.16433 A25 1.72940 -0.00018 0.00000 0.00017 0.00017 1.72958 A26 1.97778 0.00011 0.00000 0.00050 0.00050 1.97828 A27 2.12708 0.00027 0.00000 0.00141 0.00141 2.12849 A28 1.87440 0.00016 0.00000 0.00227 0.00227 1.87667 A29 2.24721 -0.00009 0.00000 0.00002 0.00002 2.24723 D1 -0.02048 -0.00001 0.00000 0.00001 0.00001 -0.02047 D2 3.14069 0.00001 0.00000 0.00074 0.00074 3.14143 D3 3.12256 -0.00001 0.00000 -0.00044 -0.00044 3.12212 D4 0.00055 0.00000 0.00000 0.00029 0.00029 0.00084 D5 0.00531 0.00000 0.00000 0.00012 0.00012 0.00543 D6 -3.13406 0.00000 0.00000 0.00012 0.00012 -3.13394 D7 -3.13768 0.00000 0.00000 0.00055 0.00055 -3.13712 D8 0.00614 0.00001 0.00000 0.00055 0.00055 0.00669 D9 0.00924 0.00002 0.00000 0.00006 0.00006 0.00930 D10 3.02960 -0.00003 0.00000 -0.00047 -0.00047 3.02913 D11 3.13207 0.00000 0.00000 -0.00064 -0.00064 3.13144 D12 -0.13075 -0.00004 0.00000 -0.00117 -0.00117 -0.13192 D13 0.01588 -0.00002 0.00000 -0.00025 -0.00025 0.01563 D14 3.02685 -0.00006 0.00000 -0.00206 -0.00206 3.02479 D15 -3.00304 0.00001 0.00000 0.00025 0.00025 -3.00279 D16 0.00793 -0.00003 0.00000 -0.00156 -0.00156 0.00637 D17 2.77423 -0.00006 0.00000 -0.00220 -0.00220 2.77203 D18 0.03560 -0.00006 0.00000 -0.00178 -0.00178 0.03382 D19 -0.49365 -0.00010 0.00000 -0.00272 -0.00272 -0.49637 D20 3.05091 -0.00009 0.00000 -0.00230 -0.00230 3.04860 D21 -0.03130 0.00001 0.00000 0.00039 0.00039 -0.03091 D22 3.12145 0.00000 0.00000 0.00003 0.00003 3.12148 D23 -3.04273 0.00003 0.00000 0.00209 0.00208 -3.04064 D24 0.11002 0.00002 0.00000 0.00172 0.00172 0.11174 D25 -2.90724 -0.00003 0.00000 0.00203 0.00203 -2.90520 D26 -1.08412 0.00004 0.00000 0.00444 0.00444 -1.07967 D27 0.38997 0.00015 0.00000 0.00196 0.00196 0.39193 D28 0.10065 -0.00007 0.00000 0.00022 0.00022 0.10087 D29 1.92377 0.00000 0.00000 0.00263 0.00263 1.92640 D30 -2.88533 0.00011 0.00000 0.00014 0.00014 -2.88518 D31 0.02105 0.00000 0.00000 -0.00032 -0.00032 0.02073 D32 -3.12285 0.00000 0.00000 -0.00032 -0.00032 -3.12318 D33 -3.13218 0.00001 0.00000 0.00006 0.00006 -3.13212 D34 0.00710 0.00000 0.00000 0.00006 0.00006 0.00716 D35 0.99119 0.00013 0.00000 -0.00329 -0.00329 0.98790 D36 -3.12991 0.00007 0.00000 -0.00305 -0.00305 -3.13296 D37 1.82085 0.00000 0.00000 0.00261 0.00261 1.82346 D38 1.33347 0.00000 0.00000 0.00126 0.00126 1.33473 Item Value Threshold Converged? Maximum Force 0.000473 0.000450 NO RMS Force 0.000089 0.000300 YES Maximum Displacement 0.011619 0.001800 NO RMS Displacement 0.002877 0.001200 NO Predicted change in Energy=-2.554042D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.699183 -1.185243 -0.451510 2 6 0 1.551203 -1.566014 0.157793 3 6 0 0.594106 -0.587168 0.668136 4 6 0 0.913181 0.825351 0.487523 5 6 0 2.150437 1.168523 -0.204734 6 6 0 3.008396 0.216433 -0.642092 7 1 0 -1.214031 -0.387030 1.839103 8 1 0 3.420907 -1.916559 -0.815848 9 1 0 1.309464 -2.617751 0.305718 10 6 0 -0.619926 -0.992361 1.162275 11 6 0 0.006327 1.799433 0.815083 12 1 0 2.360756 2.229272 -0.346384 13 1 0 3.939846 0.469206 -1.143628 14 1 0 0.126013 2.828514 0.496979 15 8 0 -1.447275 1.201831 -0.545362 16 16 0 -1.992846 -0.145968 -0.546166 17 8 0 -3.263130 -0.596361 -0.074705 18 1 0 -0.807643 1.658655 1.516936 19 1 0 -0.893120 -2.038386 1.218714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354288 0.000000 3 C 2.458181 1.461036 0.000000 4 C 2.848521 2.496882 1.459328 0.000000 5 C 2.429451 2.822799 2.503301 1.458694 0.000000 6 C 1.447974 2.437282 2.862039 2.456977 1.354198 7 H 4.604053 3.444318 2.163465 2.796724 4.232807 8 H 1.090160 2.136972 3.458365 3.937706 3.391943 9 H 2.134665 1.089253 2.183198 3.470597 3.911990 10 C 3.695673 2.460054 1.371944 2.471798 3.770019 11 C 4.214739 3.760971 2.462304 1.370589 2.456680 12 H 3.432855 3.913280 3.476009 2.182171 1.090636 13 H 2.180705 3.397268 3.948720 3.456616 2.138353 14 H 4.861181 4.632288 3.451853 2.152298 2.710399 15 O 4.785400 4.140805 2.973269 2.603909 3.613955 16 S 4.806682 3.882315 2.891626 3.233722 4.360189 17 O 6.003161 4.916511 3.928124 4.447351 5.695473 18 H 4.925481 4.220179 2.780122 2.171479 3.457544 19 H 4.052424 2.706179 2.149653 3.463863 4.644750 6 7 8 9 10 6 C 0.000000 7 H 4.934510 0.000000 8 H 2.179452 5.556156 0.000000 9 H 3.437632 3.700732 2.491540 0.000000 10 C 4.228670 1.085119 4.592978 2.664232 0.000000 11 C 3.693462 2.705274 5.303572 4.633480 2.882160 12 H 2.135041 4.939686 4.304907 5.002408 4.641060 13 H 1.087673 6.016002 2.463455 4.306834 5.314593 14 H 4.053219 3.733194 5.924150 5.576643 3.949447 15 O 4.564359 2.874814 5.787634 4.786769 2.900863 16 S 5.015272 2.520748 5.702318 4.211967 2.349480 17 O 6.349378 2.811634 6.853361 5.013916 2.945074 18 H 4.615578 2.110395 6.008715 4.923092 2.681213 19 H 4.875308 1.792998 4.771279 2.453691 1.082584 11 12 13 14 15 11 C 0.000000 12 H 2.660283 0.000000 13 H 4.591146 2.495387 0.000000 14 H 1.083754 2.462606 4.775275 0.000000 15 O 2.078677 3.949219 5.469529 2.491548 0.000000 16 S 3.103913 4.963419 5.994350 3.798060 1.454032 17 O 4.149807 6.299690 7.359408 4.852100 2.598526 18 H 1.083957 3.719720 5.570641 1.811242 2.207009 19 H 3.962420 5.590182 5.935169 5.024564 3.730691 16 17 18 19 16 S 0.000000 17 O 1.427848 0.000000 18 H 2.986261 3.694297 0.000000 19 H 2.811662 3.060934 3.710033 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.720105 -1.139170 -0.450764 2 6 0 1.567213 -1.555220 0.125289 3 6 0 0.585680 -0.606580 0.646154 4 6 0 0.885868 0.815350 0.513340 5 6 0 2.130124 1.197642 -0.145043 6 6 0 3.010786 0.272072 -0.594048 7 1 0 -1.246604 -0.468748 1.788221 8 1 0 3.459770 -1.848323 -0.822849 9 1 0 1.339290 -2.614429 0.237538 10 6 0 -0.630744 -1.044605 1.105150 11 6 0 -0.041999 1.765433 0.852341 12 1 0 2.326379 2.265196 -0.251347 13 1 0 3.947233 0.553714 -1.070259 14 1 0 0.067391 2.805224 0.567049 15 8 0 -1.460794 1.186734 -0.552304 16 16 0 -1.985086 -0.168530 -0.603156 17 8 0 -3.256621 -0.651904 -0.169219 18 1 0 -0.866438 1.591531 1.534265 19 1 0 -0.888517 -2.095854 1.125543 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113592 0.6903430 0.5915500 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2803616384 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 -0.000249 -0.000020 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372729143481E-02 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036834 -0.000047170 0.000025612 2 6 0.000052553 -0.000023718 -0.000040013 3 6 -0.000252985 -0.000078220 0.000031229 4 6 -0.000113436 0.000211376 0.000075221 5 6 0.000048103 -0.000017988 -0.000033393 6 6 -0.000019299 0.000062152 -0.000005903 7 1 0.000014138 -0.000014606 -0.000006953 8 1 -0.000001914 -0.000000884 -0.000002679 9 1 0.000000839 -0.000000227 0.000002361 10 6 0.000120383 0.000009330 0.000055745 11 6 0.000098833 -0.000114390 -0.000033527 12 1 0.000011697 0.000000326 0.000019792 13 1 0.000001569 0.000000952 0.000003398 14 1 -0.000009256 -0.000010221 -0.000013731 15 8 -0.000097432 -0.000188634 -0.000017529 16 16 0.000068464 0.000183689 -0.000071791 17 8 0.000073845 0.000004964 0.000032109 18 1 0.000038928 0.000014731 0.000003415 19 1 0.000001805 0.000008540 -0.000023362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252985 RMS 0.000071622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000228243 RMS 0.000053085 Search for a saddle point. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04510 0.00259 0.00556 0.00826 0.01010 Eigenvalues --- 0.01237 0.01794 0.01964 0.02237 0.02298 Eigenvalues --- 0.02350 0.02549 0.02871 0.03054 0.03102 Eigenvalues --- 0.03630 0.05538 0.07175 0.08056 0.08374 Eigenvalues --- 0.08956 0.10364 0.10625 0.10938 0.11145 Eigenvalues --- 0.11187 0.12387 0.14700 0.14835 0.16302 Eigenvalues --- 0.17104 0.20229 0.25497 0.26222 0.26396 Eigenvalues --- 0.26568 0.27334 0.27487 0.27671 0.28020 Eigenvalues --- 0.33795 0.39375 0.39816 0.43675 0.44476 Eigenvalues --- 0.49758 0.59953 0.65183 0.70524 0.71343 Eigenvalues --- 0.80137 Eigenvectors required to have negative eigenvalues: R16 D27 D19 D30 D17 1 -0.71205 0.30782 -0.29645 0.25162 -0.23427 D35 A29 R18 R19 D15 1 0.14918 -0.14563 0.13151 -0.12097 0.09950 RFO step: Lambda0=1.955626252D-07 Lambda=-2.41743461D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00491302 RMS(Int)= 0.00000740 Iteration 2 RMS(Cart)= 0.00001504 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55923 -0.00003 0.00000 -0.00006 -0.00006 2.55917 R2 2.73628 0.00005 0.00000 0.00004 0.00004 2.73631 R3 2.06010 0.00000 0.00000 0.00001 0.00001 2.06012 R4 2.76096 0.00004 0.00000 0.00015 0.00015 2.76111 R5 2.05839 0.00000 0.00000 0.00002 0.00002 2.05841 R6 2.75773 0.00012 0.00000 0.00011 0.00011 2.75784 R7 2.59260 -0.00011 0.00000 -0.00001 -0.00001 2.59259 R8 2.75653 0.00003 0.00000 0.00011 0.00011 2.75664 R9 2.59004 -0.00022 0.00000 -0.00015 -0.00015 2.58989 R10 2.55906 -0.00003 0.00000 -0.00006 -0.00006 2.55900 R11 2.06100 0.00000 0.00000 0.00001 0.00001 2.06102 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05058 -0.00002 0.00000 -0.00008 -0.00008 2.05050 R14 2.04579 -0.00001 0.00000 0.00014 0.00014 2.04592 R15 2.04800 -0.00001 0.00000 0.00008 0.00008 2.04807 R16 3.92813 -0.00005 0.00000 -0.00360 -0.00360 3.92453 R17 2.04838 -0.00007 0.00000 -0.00024 -0.00024 2.04815 R18 2.74772 -0.00023 0.00000 -0.00026 -0.00026 2.74746 R19 4.17064 0.00007 0.00000 -0.00611 -0.00611 4.16453 R20 2.69824 -0.00006 0.00000 0.00002 0.00002 2.69826 A1 2.10878 0.00002 0.00000 -0.00001 -0.00001 2.10877 A2 2.12108 -0.00001 0.00000 0.00001 0.00001 2.12110 A3 2.05332 -0.00001 0.00000 0.00000 0.00000 2.05332 A4 2.12242 0.00001 0.00000 0.00012 0.00012 2.12255 A5 2.11847 0.00000 0.00000 -0.00005 -0.00005 2.11841 A6 2.04213 0.00000 0.00000 -0.00008 -0.00008 2.04205 A7 2.05106 -0.00004 0.00000 -0.00010 -0.00010 2.05096 A8 2.10322 -0.00003 0.00000 -0.00045 -0.00045 2.10277 A9 2.12225 0.00007 0.00000 0.00055 0.00056 2.12280 A10 2.06224 0.00002 0.00000 -0.00002 -0.00002 2.06222 A11 2.11024 -0.00006 0.00000 0.00014 0.00015 2.11039 A12 2.10299 0.00004 0.00000 -0.00029 -0.00029 2.10270 A13 2.12380 -0.00001 0.00000 0.00015 0.00015 2.12395 A14 2.04206 0.00001 0.00000 -0.00008 -0.00008 2.04199 A15 2.11727 0.00000 0.00000 -0.00008 -0.00007 2.11719 A16 2.09761 0.00001 0.00000 -0.00004 -0.00004 2.09757 A17 2.05843 0.00000 0.00000 0.00001 0.00001 2.05843 A18 2.12714 -0.00001 0.00000 0.00004 0.00004 2.12718 A19 2.14645 0.00001 0.00000 -0.00001 -0.00001 2.14643 A20 2.12640 -0.00001 0.00000 -0.00013 -0.00013 2.12627 A21 1.94801 0.00001 0.00000 0.00008 0.00008 1.94809 A22 2.13132 0.00006 0.00000 -0.00031 -0.00031 2.13101 A23 1.67293 -0.00014 0.00000 0.00197 0.00197 1.67489 A24 2.16433 -0.00003 0.00000 0.00035 0.00035 2.16468 A25 1.72958 0.00003 0.00000 -0.00040 -0.00040 1.72918 A26 1.97828 -0.00003 0.00000 -0.00008 -0.00007 1.97821 A27 2.12849 -0.00010 0.00000 -0.00021 -0.00021 2.12828 A28 1.87667 -0.00003 0.00000 0.00263 0.00263 1.87930 A29 2.24723 0.00001 0.00000 0.00017 0.00017 2.24739 D1 -0.02047 0.00000 0.00000 0.00084 0.00084 -0.01963 D2 3.14143 0.00002 0.00000 0.00141 0.00141 -3.14035 D3 3.12212 0.00000 0.00000 0.00018 0.00018 3.12230 D4 0.00084 0.00001 0.00000 0.00074 0.00074 0.00158 D5 0.00543 -0.00001 0.00000 -0.00137 -0.00137 0.00406 D6 -3.13394 -0.00001 0.00000 -0.00211 -0.00211 -3.13605 D7 -3.13712 0.00000 0.00000 -0.00073 -0.00073 -3.13785 D8 0.00669 0.00000 0.00000 -0.00147 -0.00147 0.00522 D9 0.00930 0.00001 0.00000 0.00232 0.00232 0.01162 D10 3.02913 0.00003 0.00000 0.00242 0.00242 3.03156 D11 3.13144 0.00000 0.00000 0.00178 0.00178 3.13321 D12 -0.13192 0.00002 0.00000 0.00188 0.00188 -0.13004 D13 0.01563 -0.00002 0.00000 -0.00485 -0.00485 0.01078 D14 3.02479 -0.00003 0.00000 -0.00634 -0.00634 3.01845 D15 -3.00279 -0.00003 0.00000 -0.00488 -0.00488 -3.00767 D16 0.00637 -0.00005 0.00000 -0.00637 -0.00637 -0.00001 D17 2.77203 -0.00002 0.00000 -0.00053 -0.00053 2.77150 D18 0.03382 -0.00003 0.00000 -0.00035 -0.00035 0.03346 D19 -0.49637 0.00000 0.00000 -0.00047 -0.00047 -0.49684 D20 3.04860 -0.00001 0.00000 -0.00030 -0.00030 3.04831 D21 -0.03091 0.00001 0.00000 0.00453 0.00453 -0.02638 D22 3.12148 0.00001 0.00000 0.00499 0.00499 3.12647 D23 -3.04064 0.00003 0.00000 0.00598 0.00598 -3.03466 D24 0.11174 0.00003 0.00000 0.00644 0.00644 0.11819 D25 -2.90520 0.00003 0.00000 0.00402 0.00402 -2.90118 D26 -1.07967 -0.00002 0.00000 0.00479 0.00479 -1.07489 D27 0.39193 -0.00002 0.00000 0.00430 0.00430 0.39623 D28 0.10087 0.00001 0.00000 0.00252 0.00252 0.10339 D29 1.92640 -0.00003 0.00000 0.00328 0.00328 1.92968 D30 -2.88518 -0.00004 0.00000 0.00279 0.00279 -2.88239 D31 0.02073 0.00000 0.00000 -0.00140 -0.00140 0.01933 D32 -3.12318 0.00000 0.00000 -0.00063 -0.00063 -3.12380 D33 -3.13212 0.00000 0.00000 -0.00188 -0.00188 -3.13401 D34 0.00716 0.00000 0.00000 -0.00111 -0.00111 0.00605 D35 0.98790 -0.00013 0.00000 -0.00785 -0.00785 0.98005 D36 -3.13296 -0.00009 0.00000 -0.00775 -0.00775 -3.14070 D37 1.82346 -0.00006 0.00000 0.00353 0.00352 1.82698 D38 1.33473 -0.00006 0.00000 0.00068 0.00069 1.33541 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.018378 0.001800 NO RMS Displacement 0.004906 0.001200 NO Predicted change in Energy=-1.110860D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.696021 -1.185244 -0.454403 2 6 0 1.547880 -1.565258 0.155001 3 6 0 0.592960 -0.585879 0.668621 4 6 0 0.913148 0.826508 0.488466 5 6 0 2.152181 1.168926 -0.201098 6 6 0 3.008233 0.216327 -0.640979 7 1 0 -1.211898 -0.386171 1.844618 8 1 0 3.415948 -1.917068 -0.821285 9 1 0 1.304543 -2.616899 0.301069 10 6 0 -0.620065 -0.990910 1.165343 11 6 0 0.005572 1.801117 0.812105 12 1 0 2.365630 2.229655 -0.338190 13 1 0 3.940649 0.468561 -1.140990 14 1 0 0.125287 2.829185 0.490617 15 8 0 -1.448302 1.201033 -0.544037 16 16 0 -1.987623 -0.149128 -0.546329 17 8 0 -3.255804 -0.606086 -0.075493 18 1 0 -0.808786 1.662634 1.513771 19 1 0 -0.893727 -2.036928 1.221021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354256 0.000000 3 C 2.458310 1.461117 0.000000 4 C 2.848646 2.496924 1.459388 0.000000 5 C 2.429412 2.822720 2.503382 1.458751 0.000000 6 C 1.447995 2.437265 2.862190 2.457102 1.354166 7 H 4.603895 3.444042 2.163415 2.797420 4.233239 8 H 1.090167 2.136956 3.458489 3.937850 3.391916 9 H 2.134616 1.089265 2.183229 3.470643 3.911923 10 C 3.695642 2.459807 1.371938 2.472228 3.770597 11 C 4.214369 3.760715 2.462389 1.370510 2.456456 12 H 3.432812 3.913223 3.476098 2.182175 1.090642 13 H 2.180727 3.397256 3.948868 3.456735 2.138346 14 H 4.859771 4.631148 3.451530 2.152078 2.709839 15 O 4.783071 4.137406 2.971590 2.604376 3.616922 16 S 4.797761 3.872605 2.885527 3.230656 4.358261 17 O 5.991930 4.903929 3.920090 4.444157 5.693220 18 H 4.926235 4.221305 2.781183 2.171500 3.457145 19 H 4.051999 2.705608 2.149634 3.464203 4.645157 6 7 8 9 10 6 C 0.000000 7 H 4.934643 0.000000 8 H 2.179475 5.555866 0.000000 9 H 3.437613 3.700158 2.491480 0.000000 10 C 4.229039 1.085076 4.592805 2.663630 0.000000 11 C 3.693100 2.707867 5.303162 4.633287 2.882987 12 H 2.134973 4.940233 4.304864 5.002364 4.641878 13 H 1.087672 6.016075 2.463482 4.306814 5.315010 14 H 4.052026 3.736294 5.922537 5.575518 3.950181 15 O 4.565058 2.877634 5.784492 4.782151 2.900444 16 S 5.010100 2.524791 5.692082 4.200755 2.347049 17 O 6.343052 2.812960 6.840114 4.998194 2.938518 18 H 4.615667 2.114134 6.009586 4.924552 2.682967 19 H 4.875397 1.793072 4.770605 2.452563 1.082657 11 12 13 14 15 11 C 0.000000 12 H 2.660207 0.000000 13 H 4.590764 2.495320 0.000000 14 H 1.083794 2.462822 4.774062 0.000000 15 O 2.076770 3.955568 5.471166 2.489492 0.000000 16 S 3.101875 4.965153 5.989956 3.796050 1.453894 17 O 4.149582 6.301663 7.353848 4.853178 2.598514 18 H 1.083832 3.718627 5.570520 1.811126 2.203776 19 H 3.963148 5.590911 5.935297 5.025031 3.729260 16 17 18 19 16 S 0.000000 17 O 1.427859 0.000000 18 H 2.985993 3.696045 0.000000 19 H 2.807833 3.050847 3.712099 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.714241 -1.143401 -0.450987 2 6 0 1.560401 -1.555710 0.125784 3 6 0 0.582403 -0.603998 0.647921 4 6 0 0.886005 0.817055 0.512835 5 6 0 2.132735 1.195244 -0.143358 6 6 0 3.010141 0.266911 -0.592940 7 1 0 -1.246682 -0.461497 1.794440 8 1 0 3.451095 -1.854934 -0.824121 9 1 0 1.329193 -2.614202 0.238195 10 6 0 -0.633852 -1.039060 1.110151 11 6 0 -0.041054 1.769918 0.845866 12 1 0 2.333768 2.262165 -0.247116 13 1 0 3.948073 0.545541 -1.067999 14 1 0 0.070165 2.808049 0.555134 15 8 0 -1.460830 1.188124 -0.553679 16 16 0 -1.980980 -0.168629 -0.603393 17 8 0 -3.251164 -0.655620 -0.169511 18 1 0 -0.866317 1.600980 1.527843 19 1 0 -0.893772 -2.089830 1.131799 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0092509 0.6918850 0.5925513 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3526074376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001080 0.000171 0.000439 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372509105000E-02 A.U. after 15 cycles NFock= 14 Conv=0.24D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024739 0.000036280 -0.000008290 2 6 -0.000020511 0.000018519 0.000048167 3 6 0.000178303 0.000056914 0.000083914 4 6 0.000125186 -0.000156642 -0.000093673 5 6 -0.000066233 -0.000002455 -0.000013000 6 6 0.000023042 -0.000042406 0.000017752 7 1 -0.000048102 0.000014161 -0.000071539 8 1 -0.000003569 -0.000000485 -0.000006346 9 1 -0.000005956 0.000000263 -0.000013176 10 6 0.000045930 0.000009237 -0.000116458 11 6 -0.000163501 0.000044280 0.000034145 12 1 -0.000013789 -0.000001117 -0.000024509 13 1 0.000001059 0.000000373 0.000004262 14 1 0.000016925 0.000021669 0.000033865 15 8 0.000179475 0.000127715 -0.000082885 16 16 -0.000183220 -0.000135970 0.000085230 17 8 -0.000080682 0.000010917 -0.000012251 18 1 -0.000012383 -0.000003703 0.000094455 19 1 0.000003289 0.000002449 0.000040336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183220 RMS 0.000071548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000378215 RMS 0.000093780 Search for a saddle point. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04350 0.00104 0.00599 0.00813 0.01051 Eigenvalues --- 0.01226 0.01795 0.01993 0.02258 0.02311 Eigenvalues --- 0.02330 0.02703 0.02874 0.03053 0.03159 Eigenvalues --- 0.03669 0.05607 0.07203 0.08073 0.08383 Eigenvalues --- 0.08962 0.10363 0.10626 0.10938 0.11145 Eigenvalues --- 0.11187 0.12643 0.14701 0.14835 0.16325 Eigenvalues --- 0.17261 0.20250 0.25527 0.26222 0.26398 Eigenvalues --- 0.26572 0.27333 0.27490 0.27671 0.28020 Eigenvalues --- 0.33731 0.39376 0.39836 0.43690 0.44467 Eigenvalues --- 0.49794 0.60099 0.65183 0.70550 0.71359 Eigenvalues --- 0.80363 Eigenvectors required to have negative eigenvalues: R16 D27 D19 D30 D17 1 -0.71007 0.32510 -0.30157 0.26343 -0.23663 R19 A29 R18 D35 D15 1 -0.14605 -0.14582 0.12805 0.10614 0.09832 RFO step: Lambda0=1.159456317D-07 Lambda=-5.94472252D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00490933 RMS(Int)= 0.00002747 Iteration 2 RMS(Cart)= 0.00005846 RMS(Int)= 0.00000308 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00000 0.00000 0.00009 0.00009 2.55926 R2 2.73631 -0.00005 0.00000 -0.00006 -0.00006 2.73626 R3 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76111 -0.00003 0.00000 -0.00020 -0.00020 2.76091 R5 2.05841 0.00000 0.00000 -0.00002 -0.00002 2.05839 R6 2.75784 -0.00012 0.00000 -0.00003 -0.00003 2.75781 R7 2.59259 -0.00006 0.00000 0.00021 0.00021 2.59279 R8 2.75664 -0.00002 0.00000 -0.00021 -0.00021 2.75643 R9 2.58989 0.00024 0.00000 0.00014 0.00014 2.59003 R10 2.55900 0.00002 0.00000 0.00008 0.00008 2.55908 R11 2.06102 0.00000 0.00000 -0.00002 -0.00002 2.06100 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05541 R13 2.05050 -0.00001 0.00000 0.00011 0.00011 2.05060 R14 2.04592 0.00000 0.00000 -0.00010 -0.00010 2.04583 R15 2.04807 0.00001 0.00000 -0.00010 -0.00010 2.04798 R16 3.92453 0.00012 0.00000 0.00294 0.00294 3.92747 R17 2.04815 0.00012 0.00000 0.00012 0.00013 2.04827 R18 2.74746 0.00021 0.00000 0.00038 0.00038 2.74784 R19 4.16453 -0.00008 0.00000 0.00922 0.00922 4.17375 R20 2.69826 0.00006 0.00000 0.00026 0.00026 2.69852 A1 2.10877 -0.00003 0.00000 0.00007 0.00007 2.10883 A2 2.12110 0.00001 0.00000 -0.00005 -0.00005 2.12105 A3 2.05332 0.00002 0.00000 -0.00002 -0.00002 2.05331 A4 2.12255 0.00000 0.00000 -0.00013 -0.00013 2.12241 A5 2.11841 0.00000 0.00000 0.00003 0.00003 2.11844 A6 2.04205 0.00000 0.00000 0.00011 0.00011 2.04216 A7 2.05096 0.00007 0.00000 0.00000 -0.00001 2.05095 A8 2.10277 -0.00002 0.00000 0.00044 0.00044 2.10321 A9 2.12280 -0.00005 0.00000 -0.00035 -0.00034 2.12246 A10 2.06222 -0.00006 0.00000 0.00019 0.00019 2.06241 A11 2.11039 0.00019 0.00000 -0.00079 -0.00079 2.10960 A12 2.10270 -0.00012 0.00000 0.00067 0.00067 2.10337 A13 2.12395 0.00004 0.00000 -0.00023 -0.00023 2.12371 A14 2.04199 -0.00002 0.00000 0.00010 0.00010 2.04209 A15 2.11719 -0.00002 0.00000 0.00014 0.00014 2.11734 A16 2.09757 -0.00001 0.00000 0.00004 0.00004 2.09761 A17 2.05843 0.00001 0.00000 0.00000 0.00000 2.05843 A18 2.12718 0.00000 0.00000 -0.00004 -0.00004 2.12714 A19 2.14643 0.00003 0.00000 -0.00015 -0.00015 2.14628 A20 2.12627 0.00001 0.00000 -0.00004 -0.00004 2.12623 A21 1.94809 -0.00002 0.00000 -0.00001 -0.00001 1.94808 A22 2.13101 -0.00016 0.00000 0.00102 0.00102 2.13203 A23 1.67489 0.00038 0.00000 -0.00499 -0.00499 1.66991 A24 2.16468 0.00005 0.00000 -0.00043 -0.00043 2.16425 A25 1.72918 -0.00012 0.00000 0.00202 0.00202 1.73119 A26 1.97821 0.00009 0.00000 -0.00060 -0.00060 1.97761 A27 2.12828 0.00024 0.00000 -0.00202 -0.00203 2.12625 A28 1.87930 0.00006 0.00000 -0.00783 -0.00782 1.87148 A29 2.24739 -0.00007 0.00000 -0.00106 -0.00106 2.24633 D1 -0.01963 -0.00001 0.00000 -0.00146 -0.00146 -0.02109 D2 -3.14035 -0.00004 0.00000 -0.00146 -0.00146 3.14138 D3 3.12230 0.00001 0.00000 -0.00091 -0.00091 3.12139 D4 0.00158 -0.00002 0.00000 -0.00091 -0.00091 0.00067 D5 0.00406 0.00001 0.00000 0.00118 0.00118 0.00524 D6 -3.13605 0.00001 0.00000 0.00215 0.00215 -3.13390 D7 -3.13785 -0.00001 0.00000 0.00065 0.00065 -3.13720 D8 0.00522 -0.00001 0.00000 0.00163 0.00163 0.00685 D9 0.01162 -0.00002 0.00000 -0.00062 -0.00062 0.01100 D10 3.03156 -0.00007 0.00000 0.00015 0.00015 3.03170 D11 3.13321 0.00001 0.00000 -0.00062 -0.00062 3.13260 D12 -0.13004 -0.00004 0.00000 0.00015 0.00015 -0.12989 D13 0.01078 0.00004 0.00000 0.00288 0.00288 0.01366 D14 3.01845 0.00008 0.00000 0.00358 0.00358 3.02202 D15 -3.00767 0.00008 0.00000 0.00205 0.00205 -3.00562 D16 -0.00001 0.00012 0.00000 0.00274 0.00274 0.00274 D17 2.77150 0.00010 0.00000 -0.00135 -0.00135 2.77015 D18 0.03346 0.00005 0.00000 -0.00073 -0.00073 0.03273 D19 -0.49684 0.00005 0.00000 -0.00053 -0.00053 -0.49737 D20 3.04831 0.00001 0.00000 0.00010 0.00010 3.04840 D21 -0.02638 -0.00003 0.00000 -0.00326 -0.00326 -0.02965 D22 3.12647 -0.00001 0.00000 -0.00436 -0.00436 3.12210 D23 -3.03466 -0.00010 0.00000 -0.00384 -0.00384 -3.03850 D24 0.11819 -0.00007 0.00000 -0.00494 -0.00494 0.11325 D25 -2.90118 -0.00009 0.00000 -0.00514 -0.00514 -2.90631 D26 -1.07489 -0.00002 0.00000 -0.00579 -0.00579 -1.08068 D27 0.39623 0.00009 0.00000 -0.00496 -0.00496 0.39126 D28 0.10339 -0.00005 0.00000 -0.00447 -0.00447 0.09892 D29 1.92968 0.00002 0.00000 -0.00512 -0.00512 1.92456 D30 -2.88239 0.00013 0.00000 -0.00430 -0.00430 -2.88668 D31 0.01933 0.00001 0.00000 0.00124 0.00124 0.02057 D32 -3.12380 0.00001 0.00000 0.00023 0.00023 -3.12358 D33 -3.13401 -0.00002 0.00000 0.00239 0.00239 -3.13161 D34 0.00605 -0.00001 0.00000 0.00137 0.00137 0.00742 D35 0.98005 0.00033 0.00000 0.01661 0.01661 0.99666 D36 -3.14070 0.00024 0.00000 0.01682 0.01683 -3.12388 D37 1.82698 0.00003 0.00000 -0.01616 -0.01617 1.81081 D38 1.33541 0.00006 0.00000 -0.01028 -0.01026 1.32515 Item Value Threshold Converged? Maximum Force 0.000378 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.023466 0.001800 NO RMS Displacement 0.004931 0.001200 NO Predicted change in Energy=-2.914025D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.697933 -1.184878 -0.452377 2 6 0 1.549325 -1.565638 0.155786 3 6 0 0.593011 -0.586790 0.667527 4 6 0 0.912657 0.825730 0.487599 5 6 0 2.150702 1.168974 -0.203091 6 6 0 3.008307 0.216798 -0.640987 7 1 0 -1.212737 -0.387284 1.842298 8 1 0 3.419379 -1.916258 -0.817151 9 1 0 1.306763 -2.617406 0.302145 10 6 0 -0.620489 -0.991981 1.163258 11 6 0 0.004750 1.799310 0.813706 12 1 0 2.361610 2.229750 -0.343648 13 1 0 3.940212 0.469517 -1.141707 14 1 0 0.124453 2.828914 0.497342 15 8 0 -1.441176 1.198147 -0.552800 16 16 0 -1.989535 -0.148573 -0.546316 17 8 0 -3.258598 -0.593668 -0.066172 18 1 0 -0.810783 1.657716 1.513488 19 1 0 -0.893935 -2.038002 1.218928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354304 0.000000 3 C 2.458168 1.461013 0.000000 4 C 2.848387 2.496815 1.459370 0.000000 5 C 2.429450 2.822862 2.503415 1.458638 0.000000 6 C 1.447965 2.437325 2.862100 2.456879 1.354208 7 H 4.603806 3.444100 2.163473 2.797125 4.232999 8 H 1.090165 2.136970 3.458339 3.937579 3.391942 9 H 2.134664 1.089254 2.183196 3.470576 3.912055 10 C 3.695864 2.460117 1.372046 2.472069 3.770429 11 C 4.214449 3.760511 2.461888 1.370583 2.456890 12 H 3.432873 3.913337 3.476106 2.182134 1.090634 13 H 2.180701 3.397306 3.948781 3.456533 2.138361 14 H 4.861614 4.632386 3.451890 2.152697 2.711399 15 O 4.777145 4.133243 2.968690 2.600318 3.608980 16 S 4.801573 3.876151 2.887039 3.231248 4.358359 17 O 5.998245 4.910205 3.920875 4.440802 5.690886 18 H 4.925044 4.219417 2.779226 2.171381 3.457731 19 H 4.052480 2.706089 2.149667 3.464041 4.645067 6 7 8 9 10 6 C 0.000000 7 H 4.934453 0.000000 8 H 2.179436 5.555801 0.000000 9 H 3.437653 3.700459 2.491501 0.000000 10 C 4.229019 1.085132 4.593129 2.664174 0.000000 11 C 3.693485 2.705821 5.303285 4.632960 2.881738 12 H 2.135088 4.939957 4.304934 5.002466 4.641468 13 H 1.087675 6.015919 2.463438 4.306838 5.314963 14 H 4.054078 3.733754 5.924616 5.576590 3.949382 15 O 4.557271 2.881367 5.778788 4.779179 2.900870 16 S 5.012073 2.523069 5.696877 4.204831 2.346970 17 O 6.345184 2.805424 6.848985 5.007365 2.937648 18 H 4.615566 2.109908 6.008281 4.922197 2.679509 19 H 4.875541 1.793068 4.771280 2.453421 1.082604 11 12 13 14 15 11 C 0.000000 12 H 2.660740 0.000000 13 H 4.591281 2.495457 0.000000 14 H 1.083743 2.463966 4.776322 0.000000 15 O 2.078325 3.945773 5.462331 2.492668 0.000000 16 S 3.101786 4.962857 5.991530 3.797841 1.454096 17 O 4.141252 6.295666 7.355951 4.845271 2.598159 18 H 1.083899 3.720249 5.570802 1.810780 2.208653 19 H 3.961919 5.590520 5.935422 5.024408 3.729766 16 17 18 19 16 S 0.000000 17 O 1.427995 0.000000 18 H 2.982437 3.681828 0.000000 19 H 2.808268 3.054376 3.708371 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.717529 -1.139599 -0.450537 2 6 0 1.563418 -1.555365 0.123317 3 6 0 0.582795 -0.606564 0.645536 4 6 0 0.884389 0.815280 0.514529 5 6 0 2.130053 1.197364 -0.141182 6 6 0 3.010183 0.271535 -0.590727 7 1 0 -1.247864 -0.469196 1.790276 8 1 0 3.456801 -1.848963 -0.823016 9 1 0 1.334064 -2.614518 0.233152 10 6 0 -0.633671 -1.044271 1.105026 11 6 0 -0.044219 1.765168 0.852020 12 1 0 2.327516 2.264882 -0.245566 13 1 0 3.947544 0.552910 -1.065301 14 1 0 0.065896 2.805552 0.569220 15 8 0 -1.454524 1.184861 -0.559972 16 16 0 -1.982448 -0.169274 -0.604785 17 8 0 -3.253560 -0.647198 -0.163159 18 1 0 -0.870724 1.590496 1.531148 19 1 0 -0.892258 -2.095372 1.123800 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0121959 0.6915360 0.5926012 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3748924537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000989 0.000115 -0.000211 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372566905344E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000002 0.000002441 0.000007044 2 6 0.000004616 0.000001994 0.000010920 3 6 0.000071289 -0.000007930 0.000074217 4 6 -0.000017529 0.000000074 0.000085706 5 6 -0.000008087 -0.000006244 -0.000020777 6 6 -0.000007473 0.000005641 -0.000011059 7 1 -0.000033490 -0.000010268 -0.000042809 8 1 -0.000006656 -0.000002515 -0.000013499 9 1 0.000000197 -0.000000574 -0.000001639 10 6 0.000096126 0.000018471 -0.000108001 11 6 -0.000052884 -0.000028750 -0.000124134 12 1 0.000018712 0.000001275 0.000031721 13 1 0.000004215 0.000001488 0.000008780 14 1 0.000029132 -0.000033797 -0.000079124 15 8 -0.000044412 0.000063912 0.000133077 16 16 0.000018571 -0.000036951 0.000006699 17 8 -0.000090433 0.000023567 -0.000041610 18 1 0.000015256 0.000016177 0.000049826 19 1 0.000002849 -0.000008011 0.000034664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133077 RMS 0.000044479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000428882 RMS 0.000083650 Search for a saddle point. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04570 0.00524 0.00697 0.00793 0.01050 Eigenvalues --- 0.01222 0.01777 0.01962 0.02248 0.02275 Eigenvalues --- 0.02320 0.02754 0.02878 0.03040 0.03061 Eigenvalues --- 0.03710 0.05656 0.07239 0.08038 0.08399 Eigenvalues --- 0.08968 0.10363 0.10626 0.10938 0.11144 Eigenvalues --- 0.11187 0.12737 0.14701 0.14837 0.16335 Eigenvalues --- 0.17352 0.20304 0.25550 0.26222 0.26396 Eigenvalues --- 0.26576 0.27333 0.27491 0.27664 0.28020 Eigenvalues --- 0.33455 0.39378 0.39854 0.43687 0.44414 Eigenvalues --- 0.49812 0.60171 0.65184 0.70558 0.71365 Eigenvalues --- 0.80535 Eigenvectors required to have negative eigenvalues: R16 D27 D19 D30 D17 1 -0.70134 0.32488 -0.30421 0.25989 -0.24055 R19 A29 R18 D35 D25 1 -0.15194 -0.14891 0.12938 0.11778 0.09546 RFO step: Lambda0=2.017246852D-08 Lambda=-4.63794067D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00268173 RMS(Int)= 0.00000837 Iteration 2 RMS(Cart)= 0.00001978 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55926 -0.00002 0.00000 -0.00011 -0.00011 2.55916 R2 2.73626 -0.00003 0.00000 0.00008 0.00008 2.73634 R3 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06010 R4 2.76091 0.00000 0.00000 0.00021 0.00021 2.76112 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75781 0.00000 0.00000 0.00006 0.00006 2.75787 R7 2.59279 -0.00010 0.00000 -0.00044 -0.00044 2.59235 R8 2.75643 0.00002 0.00000 0.00019 0.00019 2.75662 R9 2.59003 0.00007 0.00000 -0.00014 -0.00014 2.58989 R10 2.55908 -0.00001 0.00000 -0.00008 -0.00008 2.55900 R11 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 R12 2.05541 0.00000 0.00000 -0.00001 -0.00001 2.05540 R13 2.05060 -0.00001 0.00000 -0.00015 -0.00015 2.05046 R14 2.04583 0.00001 0.00000 -0.00002 -0.00002 2.04581 R15 2.04798 -0.00001 0.00000 0.00007 0.00007 2.04805 R16 3.92747 0.00009 0.00000 -0.00046 -0.00046 3.92700 R17 2.04827 0.00009 0.00000 0.00005 0.00005 2.04832 R18 2.74784 0.00004 0.00000 -0.00037 -0.00037 2.74747 R19 4.17375 -0.00012 0.00000 -0.00296 -0.00296 4.17078 R20 2.69852 0.00006 0.00000 -0.00025 -0.00025 2.69827 A1 2.10883 -0.00002 0.00000 -0.00007 -0.00007 2.10876 A2 2.12105 0.00001 0.00000 0.00006 0.00006 2.12111 A3 2.05331 0.00001 0.00000 0.00001 0.00001 2.05331 A4 2.12241 0.00001 0.00000 0.00009 0.00009 2.12251 A5 2.11844 -0.00001 0.00000 0.00002 0.00002 2.11845 A6 2.04216 0.00000 0.00000 -0.00010 -0.00010 2.04206 A7 2.05095 0.00004 0.00000 0.00004 0.00004 2.05099 A8 2.10321 -0.00007 0.00000 -0.00025 -0.00025 2.10296 A9 2.12246 0.00003 0.00000 0.00011 0.00011 2.12257 A10 2.06241 -0.00008 0.00000 -0.00022 -0.00022 2.06220 A11 2.10960 0.00026 0.00000 0.00071 0.00071 2.11031 A12 2.10337 -0.00018 0.00000 -0.00047 -0.00047 2.10290 A13 2.12371 0.00005 0.00000 0.00019 0.00019 2.12391 A14 2.04209 -0.00002 0.00000 -0.00010 -0.00010 2.04199 A15 2.11734 -0.00003 0.00000 -0.00011 -0.00011 2.11723 A16 2.09761 0.00000 0.00000 -0.00001 -0.00001 2.09759 A17 2.05843 0.00000 0.00000 -0.00002 -0.00002 2.05842 A18 2.12714 0.00000 0.00000 0.00003 0.00003 2.12717 A19 2.14628 0.00004 0.00000 0.00044 0.00044 2.14672 A20 2.12623 0.00000 0.00000 0.00018 0.00018 2.12641 A21 1.94808 -0.00003 0.00000 -0.00011 -0.00011 1.94797 A22 2.13203 -0.00016 0.00000 -0.00091 -0.00091 2.13112 A23 1.66991 0.00043 0.00000 0.00347 0.00347 1.67338 A24 2.16425 0.00006 0.00000 0.00021 0.00021 2.16446 A25 1.73119 -0.00018 0.00000 -0.00220 -0.00220 1.72900 A26 1.97761 0.00008 0.00000 0.00068 0.00068 1.97828 A27 2.12625 0.00023 0.00000 0.00217 0.00217 2.12841 A28 1.87148 0.00013 0.00000 0.00470 0.00470 1.87619 A29 2.24633 -0.00009 0.00000 0.00061 0.00061 2.24695 D1 -0.02109 0.00001 0.00000 0.00108 0.00108 -0.02001 D2 3.14138 -0.00001 0.00000 0.00055 0.00055 -3.14126 D3 3.12139 0.00001 0.00000 0.00099 0.00099 3.12238 D4 0.00067 -0.00001 0.00000 0.00046 0.00046 0.00113 D5 0.00524 0.00000 0.00000 -0.00049 -0.00049 0.00474 D6 -3.13390 -0.00001 0.00000 -0.00111 -0.00111 -3.13501 D7 -3.13720 0.00000 0.00000 -0.00041 -0.00041 -3.13761 D8 0.00685 -0.00002 0.00000 -0.00103 -0.00103 0.00582 D9 0.01100 -0.00001 0.00000 -0.00075 -0.00075 0.01025 D10 3.03170 -0.00004 0.00000 -0.00168 -0.00168 3.03002 D11 3.13260 0.00001 0.00000 -0.00025 -0.00025 3.13235 D12 -0.12989 -0.00002 0.00000 -0.00117 -0.00117 -0.13106 D13 0.01366 0.00001 0.00000 -0.00012 -0.00012 0.01354 D14 3.02202 0.00002 0.00000 0.00003 0.00003 3.02206 D15 -3.00562 0.00005 0.00000 0.00084 0.00084 -3.00478 D16 0.00274 0.00006 0.00000 0.00100 0.00100 0.00373 D17 2.77015 0.00006 0.00000 0.00259 0.00259 2.77274 D18 0.03273 0.00004 0.00000 0.00105 0.00105 0.03379 D19 -0.49737 0.00003 0.00000 0.00162 0.00162 -0.49574 D20 3.04840 0.00001 0.00000 0.00008 0.00008 3.04849 D21 -0.02965 0.00000 0.00000 0.00069 0.00069 -0.02896 D22 3.12210 0.00003 0.00000 0.00179 0.00179 3.12389 D23 -3.03850 -0.00005 0.00000 0.00044 0.00044 -3.03806 D24 0.11325 -0.00002 0.00000 0.00154 0.00154 0.11479 D25 -2.90631 -0.00004 0.00000 0.00285 0.00285 -2.90346 D26 -1.08068 -0.00001 0.00000 0.00230 0.00230 -1.07838 D27 0.39126 0.00012 0.00000 0.00299 0.00299 0.39426 D28 0.09892 -0.00001 0.00000 0.00304 0.00304 0.10196 D29 1.92456 0.00001 0.00000 0.00248 0.00248 1.92704 D30 -2.88668 0.00015 0.00000 0.00318 0.00318 -2.88351 D31 0.02057 -0.00001 0.00000 -0.00040 -0.00040 0.02017 D32 -3.12358 0.00001 0.00000 0.00024 0.00024 -3.12333 D33 -3.13161 -0.00004 0.00000 -0.00155 -0.00155 -3.13316 D34 0.00742 -0.00002 0.00000 -0.00090 -0.00090 0.00652 D35 0.99666 0.00016 0.00000 -0.00764 -0.00763 0.98903 D36 -3.12388 0.00006 0.00000 -0.00817 -0.00817 -3.13205 D37 1.81081 0.00009 0.00000 0.00877 0.00877 1.81959 D38 1.32515 0.00007 0.00000 0.00600 0.00600 1.33115 Item Value Threshold Converged? Maximum Force 0.000429 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.010744 0.001800 NO RMS Displacement 0.002687 0.001200 NO Predicted change in Energy=-2.308909D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.698600 -1.185116 -0.452406 2 6 0 1.550573 -1.565862 0.156736 3 6 0 0.593919 -0.587037 0.668199 4 6 0 0.913078 0.825556 0.487726 5 6 0 2.151190 1.168686 -0.203115 6 6 0 3.008728 0.216627 -0.641261 7 1 0 -1.213716 -0.387595 1.840026 8 1 0 3.419806 -1.916440 -0.817749 9 1 0 1.308367 -2.617619 0.303778 10 6 0 -0.619574 -0.992570 1.163015 11 6 0 0.005556 1.799581 0.813273 12 1 0 2.362678 2.229490 -0.342625 13 1 0 3.940684 0.469417 -1.141845 14 1 0 0.125066 2.828223 0.493601 15 8 0 -1.446681 1.200607 -0.547114 16 16 0 -1.992973 -0.146755 -0.545936 17 8 0 -3.262369 -0.595863 -0.070829 18 1 0 -0.808465 1.659707 1.515196 19 1 0 -0.892621 -2.038661 1.219157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354248 0.000000 3 C 2.458279 1.461122 0.000000 4 C 2.848638 2.496964 1.459401 0.000000 5 C 2.429442 2.822761 2.503366 1.458739 0.000000 6 C 1.448009 2.437270 2.862144 2.457063 1.354164 7 H 4.604074 3.444281 2.163446 2.797088 4.233087 8 H 1.090160 2.136951 3.458466 3.937828 3.391926 9 H 2.134626 1.089256 2.183231 3.470669 3.911955 10 C 3.695530 2.459837 1.371811 2.471967 3.770209 11 C 4.214599 3.760894 2.462349 1.370512 2.456587 12 H 3.432846 3.913255 3.476075 2.182167 1.090640 13 H 2.180728 3.397249 3.948821 3.456694 2.138336 14 H 4.860545 4.631795 3.451711 2.152132 2.710102 15 O 4.783723 4.139117 2.972660 2.603848 3.614420 16 S 4.806017 3.881279 2.891364 3.234034 4.361421 17 O 6.002164 4.914986 3.926474 4.445984 5.695414 18 H 4.925849 4.220754 2.780638 2.171454 3.457347 19 H 4.052102 2.705822 2.149551 3.463997 4.644859 6 7 8 9 10 6 C 0.000000 7 H 4.934663 0.000000 8 H 2.179474 5.556137 0.000000 9 H 3.437627 3.700536 2.491516 0.000000 10 C 4.228729 1.085054 4.592772 2.663837 0.000000 11 C 3.693299 2.706396 5.303409 4.633417 2.882571 12 H 2.134990 4.940008 4.304880 5.002386 4.641384 13 H 1.087671 6.016133 2.463465 4.306821 5.314672 14 H 4.052635 3.734525 5.923409 5.576148 3.949818 15 O 4.563744 2.876647 5.785492 4.784679 2.901495 16 S 5.015790 2.521520 5.701214 4.210229 2.349924 17 O 6.349188 2.809221 6.852246 5.011931 2.943486 18 H 4.615599 2.112152 6.009138 4.923823 2.682217 19 H 4.875244 1.792930 4.770844 2.453051 1.082595 11 12 13 14 15 11 C 0.000000 12 H 2.660253 0.000000 13 H 4.590976 2.495339 0.000000 14 H 1.083779 2.462653 4.774682 0.000000 15 O 2.078080 3.951156 5.469191 2.490505 0.000000 16 S 3.103190 4.965840 5.995253 3.797001 1.453898 17 O 4.147182 6.300606 7.359746 4.849501 2.598244 18 H 1.083924 3.719179 5.570554 1.811233 2.207084 19 H 3.962772 5.590460 5.935117 5.024806 3.730892 16 17 18 19 16 S 0.000000 17 O 1.427862 0.000000 18 H 2.985738 3.691168 0.000000 19 H 2.811697 3.059646 3.711152 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.719357 -1.139389 -0.451427 2 6 0 1.566186 -1.555275 0.124093 3 6 0 0.585159 -0.606576 0.646046 4 6 0 0.885776 0.815387 0.513752 5 6 0 2.131109 1.197470 -0.142814 6 6 0 3.011269 0.271848 -0.592594 7 1 0 -1.246879 -0.469293 1.788539 8 1 0 3.458458 -1.848612 -0.824495 9 1 0 1.337551 -2.614457 0.235169 10 6 0 -0.630944 -1.044781 1.105325 11 6 0 -0.042593 1.765597 0.850700 12 1 0 2.328754 2.265011 -0.246679 13 1 0 3.948383 0.553378 -1.067553 14 1 0 0.066958 2.805030 0.564073 15 8 0 -1.459786 1.186159 -0.554374 16 16 0 -1.985132 -0.168611 -0.603664 17 8 0 -3.256080 -0.650606 -0.166443 18 1 0 -0.867305 1.592634 1.532481 19 1 0 -0.888803 -2.096032 1.125136 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0117943 0.6904567 0.5916380 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2929710335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000062 -0.000243 -0.000148 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372769580775E-02 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014426 -0.000016287 0.000006618 2 6 0.000020730 -0.000007800 -0.000011847 3 6 -0.000097128 -0.000027443 0.000008434 4 6 -0.000036668 0.000060216 -0.000000302 5 6 0.000013854 -0.000001121 -0.000015620 6 6 -0.000000878 0.000020391 0.000007568 7 1 0.000007568 0.000003823 0.000005184 8 1 -0.000000728 0.000000001 -0.000000845 9 1 0.000000769 -0.000000045 0.000001002 10 6 0.000028087 -0.000002052 0.000025126 11 6 0.000057127 -0.000030026 0.000024060 12 1 -0.000004476 -0.000000269 -0.000008544 13 1 0.000000636 0.000000245 0.000001260 14 1 -0.000002174 0.000002650 0.000013043 15 8 -0.000046772 -0.000059464 -0.000023723 16 16 0.000037788 0.000048312 -0.000004027 17 8 0.000029226 0.000000711 -0.000004402 18 1 0.000008141 -0.000000985 -0.000011589 19 1 -0.000000675 0.000009143 -0.000011396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097128 RMS 0.000024846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000123354 RMS 0.000027925 Search for a saddle point. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04392 0.00343 0.00698 0.00819 0.01048 Eigenvalues --- 0.01189 0.01792 0.01918 0.02242 0.02277 Eigenvalues --- 0.02309 0.02743 0.02860 0.03048 0.03117 Eigenvalues --- 0.03581 0.05706 0.07259 0.07986 0.08439 Eigenvalues --- 0.08975 0.10362 0.10630 0.10938 0.11144 Eigenvalues --- 0.11187 0.13164 0.14702 0.14840 0.16372 Eigenvalues --- 0.17899 0.20382 0.25618 0.26222 0.26401 Eigenvalues --- 0.26597 0.27333 0.27502 0.27659 0.28021 Eigenvalues --- 0.33042 0.39381 0.39893 0.43644 0.44460 Eigenvalues --- 0.49901 0.60639 0.65186 0.70590 0.71409 Eigenvalues --- 0.81343 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D17 D30 1 -0.72258 -0.30790 0.30031 -0.24984 0.24469 A29 R19 R18 D35 D15 1 -0.14699 -0.14352 0.13300 0.10266 0.09662 RFO step: Lambda0=3.157034154D-08 Lambda=-3.11044322D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00141841 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55916 0.00000 0.00000 0.00001 0.00001 2.55917 R2 2.73634 0.00002 0.00000 -0.00001 -0.00001 2.73633 R3 2.06010 0.00000 0.00000 0.00001 0.00001 2.06011 R4 2.76112 0.00001 0.00000 -0.00003 -0.00003 2.76109 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05840 R6 2.75787 0.00003 0.00000 -0.00001 -0.00001 2.75786 R7 2.59235 -0.00003 0.00000 0.00008 0.00008 2.59243 R8 2.75662 0.00000 0.00000 -0.00006 -0.00006 2.75656 R9 2.58989 -0.00008 0.00000 0.00003 0.00003 2.58993 R10 2.55900 -0.00001 0.00000 0.00002 0.00002 2.55902 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05046 0.00000 0.00000 0.00005 0.00005 2.05051 R14 2.04581 -0.00001 0.00000 -0.00001 -0.00001 2.04580 R15 2.04805 0.00000 0.00000 0.00001 0.00001 2.04805 R16 3.92700 -0.00003 0.00000 -0.00096 -0.00096 3.92604 R17 2.04832 -0.00003 0.00000 -0.00005 -0.00005 2.04827 R18 2.74747 -0.00007 0.00000 0.00004 0.00004 2.74751 R19 4.17078 0.00005 0.00000 0.00061 0.00061 4.17139 R20 2.69827 -0.00003 0.00000 -0.00002 -0.00002 2.69825 A1 2.10876 0.00001 0.00000 0.00003 0.00003 2.10879 A2 2.12111 -0.00001 0.00000 -0.00002 -0.00002 2.12109 A3 2.05331 -0.00001 0.00000 -0.00001 -0.00001 2.05330 A4 2.12251 0.00000 0.00000 -0.00002 -0.00002 2.12249 A5 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04206 0.00000 0.00000 0.00001 0.00001 2.04207 A7 2.05099 -0.00002 0.00000 -0.00003 -0.00003 2.05096 A8 2.10296 0.00002 0.00000 0.00008 0.00008 2.10305 A9 2.12257 0.00000 0.00000 -0.00006 -0.00006 2.12251 A10 2.06220 0.00002 0.00000 0.00007 0.00007 2.06226 A11 2.11031 -0.00008 0.00000 -0.00018 -0.00018 2.11013 A12 2.10290 0.00005 0.00000 0.00008 0.00008 2.10298 A13 2.12391 -0.00002 0.00000 -0.00005 -0.00005 2.12386 A14 2.04199 0.00001 0.00000 0.00003 0.00003 2.04202 A15 2.11723 0.00001 0.00000 0.00002 0.00002 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05842 0.00000 0.00000 0.00001 0.00001 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14672 -0.00001 0.00000 -0.00014 -0.00014 2.14658 A20 2.12641 0.00000 0.00000 -0.00002 -0.00002 2.12639 A21 1.94797 0.00001 0.00000 0.00004 0.00004 1.94801 A22 2.13112 0.00005 0.00000 0.00011 0.00011 2.13123 A23 1.67338 -0.00012 0.00000 -0.00033 -0.00033 1.67305 A24 2.16446 -0.00002 0.00000 -0.00011 -0.00011 2.16435 A25 1.72900 0.00004 0.00000 -0.00015 -0.00015 1.72884 A26 1.97828 -0.00002 0.00000 -0.00004 -0.00004 1.97825 A27 2.12841 -0.00006 0.00000 -0.00011 -0.00011 2.12830 A28 1.87619 -0.00002 0.00000 0.00067 0.00067 1.87685 A29 2.24695 0.00002 0.00000 0.00018 0.00018 2.24713 D1 -0.02001 0.00000 0.00000 0.00008 0.00008 -0.01993 D2 -3.14126 0.00001 0.00000 0.00019 0.00019 -3.14107 D3 3.12238 0.00000 0.00000 0.00008 0.00008 3.12246 D4 0.00113 0.00000 0.00000 0.00020 0.00020 0.00133 D5 0.00474 0.00000 0.00000 0.00018 0.00018 0.00492 D6 -3.13501 0.00000 0.00000 0.00024 0.00024 -3.13477 D7 -3.13761 0.00000 0.00000 0.00017 0.00017 -3.13744 D8 0.00582 0.00000 0.00000 0.00024 0.00024 0.00606 D9 0.01025 0.00000 0.00000 -0.00068 -0.00068 0.00957 D10 3.03002 0.00001 0.00000 -0.00074 -0.00074 3.02929 D11 3.13235 0.00000 0.00000 -0.00079 -0.00079 3.13156 D12 -0.13106 0.00001 0.00000 -0.00084 -0.00084 -0.13191 D13 0.01354 0.00000 0.00000 0.00101 0.00101 0.01455 D14 3.02206 -0.00001 0.00000 0.00075 0.00075 3.02280 D15 -3.00478 -0.00001 0.00000 0.00106 0.00106 -3.00372 D16 0.00373 -0.00002 0.00000 0.00079 0.00079 0.00453 D17 2.77274 -0.00001 0.00000 -0.00072 -0.00072 2.77202 D18 0.03379 -0.00001 0.00000 -0.00038 -0.00038 0.03341 D19 -0.49574 0.00000 0.00000 -0.00078 -0.00078 -0.49652 D20 3.04849 0.00000 0.00000 -0.00043 -0.00043 3.04805 D21 -0.02896 0.00000 0.00000 -0.00080 -0.00080 -0.02976 D22 3.12389 -0.00001 0.00000 -0.00092 -0.00092 3.12297 D23 -3.03806 0.00001 0.00000 -0.00052 -0.00052 -3.03858 D24 0.11479 0.00001 0.00000 -0.00063 -0.00063 0.11415 D25 -2.90346 0.00001 0.00000 -0.00015 -0.00015 -2.90361 D26 -1.07838 -0.00001 0.00000 -0.00052 -0.00052 -1.07890 D27 0.39426 -0.00004 0.00000 0.00018 0.00018 0.39444 D28 0.10196 0.00000 0.00000 -0.00042 -0.00042 0.10154 D29 1.92704 -0.00002 0.00000 -0.00079 -0.00080 1.92624 D30 -2.88351 -0.00004 0.00000 -0.00009 -0.00009 -2.88360 D31 0.02017 0.00000 0.00000 0.00020 0.00020 0.02037 D32 -3.12333 0.00000 0.00000 0.00013 0.00013 -3.12320 D33 -3.13316 0.00001 0.00000 0.00032 0.00032 -3.13284 D34 0.00652 0.00001 0.00000 0.00025 0.00025 0.00677 D35 0.98903 -0.00007 0.00000 -0.00192 -0.00192 0.98710 D36 -3.13205 -0.00005 0.00000 -0.00193 -0.00193 -3.13399 D37 1.81959 -0.00001 0.00000 0.00270 0.00270 1.82229 D38 1.33115 -0.00001 0.00000 0.00220 0.00220 1.33335 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.006614 0.001800 NO RMS Displacement 0.001419 0.001200 NO Predicted change in Energy=-1.397375D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.698056 -1.185205 -0.452405 2 6 0 1.550265 -1.565811 0.157287 3 6 0 0.593667 -0.586858 0.668566 4 6 0 0.913058 0.825673 0.488053 5 6 0 2.150639 1.168663 -0.203748 6 6 0 3.008014 0.216476 -0.641963 7 1 0 -1.213772 -0.387141 1.840617 8 1 0 3.419197 -1.916628 -0.817687 9 1 0 1.308290 -2.617527 0.305007 10 6 0 -0.620038 -0.992119 1.163208 11 6 0 0.005789 1.799723 0.814305 12 1 0 2.361836 2.229423 -0.344025 13 1 0 3.939669 0.469125 -1.143174 14 1 0 0.125158 2.828469 0.494904 15 8 0 -1.446104 1.201378 -0.545951 16 16 0 -1.990574 -0.146745 -0.546668 17 8 0 -3.260188 -0.598119 -0.074329 18 1 0 -0.807678 1.659730 1.516806 19 1 0 -0.893436 -2.038132 1.219023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354256 0.000000 3 C 2.458261 1.461107 0.000000 4 C 2.848562 2.496925 1.459397 0.000000 5 C 2.429443 2.822790 2.503387 1.458710 0.000000 6 C 1.448004 2.437289 2.862150 2.457009 1.354173 7 H 4.604048 3.444237 2.163430 2.797098 4.233109 8 H 1.090162 2.136949 3.458446 3.937753 3.391929 9 H 2.134635 1.089256 2.183226 3.470639 3.911984 10 C 3.695570 2.459922 1.371855 2.471960 3.770172 11 C 4.214576 3.760838 2.462237 1.370530 2.456633 12 H 3.432852 3.913280 3.476090 2.182161 1.090639 13 H 2.180727 3.397266 3.948826 3.456646 2.138342 14 H 4.860738 4.631913 3.451684 2.152214 2.710284 15 O 4.783157 4.138853 2.972122 2.603068 3.613133 16 S 4.803180 3.879026 2.889428 3.232232 4.358616 17 O 5.999023 4.912284 3.924821 4.445159 5.693445 18 H 4.925608 4.220463 2.780367 2.171386 3.457324 19 H 4.052156 2.705928 2.149576 3.463975 4.644804 6 7 8 9 10 6 C 0.000000 7 H 4.934677 0.000000 8 H 2.179468 5.556106 0.000000 9 H 3.437642 3.700476 2.491511 0.000000 10 C 4.228724 1.085082 4.592829 2.664002 0.000000 11 C 3.693337 2.706108 5.303396 4.633356 2.882322 12 H 2.135010 4.940045 4.304893 5.002412 4.641299 13 H 1.087670 6.016158 2.463462 4.306832 5.314655 14 H 4.052879 3.734143 5.923641 5.576265 3.949537 15 O 4.562720 2.876296 5.785063 4.784857 2.900869 16 S 5.012673 2.521972 5.698382 4.208636 2.348766 17 O 6.346347 2.810578 6.848739 5.009281 2.942299 18 H 4.615492 2.111740 6.008882 4.923485 2.681892 19 H 4.875227 1.792978 4.770928 2.453308 1.082592 11 12 13 14 15 11 C 0.000000 12 H 2.660325 0.000000 13 H 4.591038 2.495365 0.000000 14 H 1.083783 2.462800 4.774966 0.000000 15 O 2.077572 3.949438 5.468037 2.489913 0.000000 16 S 3.102652 4.962933 5.991902 3.796458 1.453920 17 O 4.148003 6.298800 7.356587 4.850371 2.598368 18 H 1.083898 3.719283 5.570488 1.811193 2.207406 19 H 3.962517 5.590344 5.935084 5.024509 3.730282 16 17 18 19 16 S 0.000000 17 O 1.427853 0.000000 18 H 2.986724 3.693832 0.000000 19 H 2.810467 3.057435 3.710824 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718099 -1.140024 -0.451065 2 6 0 1.565188 -1.555336 0.125406 3 6 0 0.584433 -0.606106 0.646862 4 6 0 0.885458 0.815693 0.513770 5 6 0 2.130227 1.197156 -0.144159 6 6 0 3.010027 0.271058 -0.593692 7 1 0 -1.247216 -0.467727 1.789816 8 1 0 3.456978 -1.849637 -0.823839 9 1 0 1.336642 -2.614406 0.237732 10 6 0 -0.631870 -1.043639 1.106385 11 6 0 -0.042486 1.766208 0.851102 12 1 0 2.327728 2.264591 -0.249365 13 1 0 3.946817 0.552095 -1.069579 14 1 0 0.067015 2.805575 0.564207 15 8 0 -1.459652 1.186892 -0.553299 16 16 0 -1.983325 -0.168508 -0.603707 17 8 0 -3.254402 -0.652296 -0.168879 18 1 0 -0.866568 1.593571 1.533686 19 1 0 -0.890217 -2.094762 1.126432 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0106348 0.6910349 0.5920755 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3199298451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000169 0.000051 0.000025 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372772253428E-02 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005876 0.000004717 0.000003342 2 6 -0.000006276 0.000002090 0.000004070 3 6 0.000029517 0.000007500 0.000005584 4 6 0.000002002 -0.000015512 -0.000007399 5 6 -0.000001320 -0.000002917 0.000004528 6 6 -0.000000829 -0.000005003 -0.000003064 7 1 -0.000005985 -0.000000987 -0.000009790 8 1 0.000000463 -0.000000194 0.000000783 9 1 -0.000003511 -0.000000107 -0.000006664 10 6 0.000006572 -0.000000127 -0.000003400 11 6 -0.000012335 0.000007713 -0.000007648 12 1 0.000000775 0.000000083 0.000001462 13 1 -0.000000196 0.000000070 -0.000000348 14 1 0.000002147 0.000000262 0.000003130 15 8 0.000022588 0.000015135 0.000001359 16 16 -0.000025828 -0.000003704 -0.000006671 17 8 -0.000005898 -0.000000977 0.000009502 18 1 -0.000011843 -0.000003002 0.000001835 19 1 0.000004081 -0.000005041 0.000009391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029517 RMS 0.000008229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000073792 RMS 0.000014425 Search for a saddle point. Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04543 0.00395 0.00683 0.00833 0.01056 Eigenvalues --- 0.01247 0.01766 0.01934 0.02213 0.02264 Eigenvalues --- 0.02312 0.02765 0.02844 0.03050 0.03225 Eigenvalues --- 0.03604 0.05704 0.07274 0.07955 0.08466 Eigenvalues --- 0.08979 0.10363 0.10633 0.10938 0.11144 Eigenvalues --- 0.11186 0.13353 0.14702 0.14840 0.16382 Eigenvalues --- 0.18225 0.20477 0.25654 0.26222 0.26406 Eigenvalues --- 0.26617 0.27332 0.27511 0.27662 0.28021 Eigenvalues --- 0.32792 0.39381 0.39907 0.43583 0.44517 Eigenvalues --- 0.49949 0.60930 0.65187 0.70613 0.71437 Eigenvalues --- 0.81712 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.72186 -0.30393 0.29991 0.24746 -0.24584 R19 A29 R18 R7 R6 1 -0.17628 -0.14574 0.13668 0.09620 -0.09572 RFO step: Lambda0=1.092226275D-10 Lambda=-1.19849499D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00075267 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R2 2.73633 -0.00001 0.00000 0.00000 0.00000 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76109 0.00000 0.00000 0.00000 0.00000 2.76109 R5 2.05840 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75786 0.00000 0.00000 -0.00001 -0.00001 2.75785 R7 2.59243 0.00000 0.00000 -0.00002 -0.00002 2.59241 R8 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R9 2.58993 0.00003 0.00000 0.00000 0.00000 2.58992 R10 2.55902 0.00000 0.00000 0.00000 0.00000 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05051 0.00000 0.00000 -0.00001 -0.00001 2.05049 R14 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R15 2.04805 0.00000 0.00000 -0.00001 -0.00001 2.04805 R16 3.92604 0.00002 0.00000 0.00002 0.00002 3.92606 R17 2.04827 0.00002 0.00000 0.00003 0.00003 2.04830 R18 2.74751 0.00002 0.00000 0.00002 0.00002 2.74753 R19 4.17139 -0.00002 0.00000 -0.00029 -0.00029 4.17110 R20 2.69825 0.00001 0.00000 0.00003 0.00003 2.69828 A1 2.10879 0.00000 0.00000 0.00000 0.00000 2.10879 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05330 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05096 0.00001 0.00000 0.00001 0.00001 2.05097 A8 2.10305 -0.00002 0.00000 -0.00002 -0.00002 2.10303 A9 2.12251 0.00001 0.00000 0.00002 0.00002 2.12253 A10 2.06226 -0.00001 0.00000 -0.00001 -0.00001 2.06225 A11 2.11013 0.00005 0.00000 0.00002 0.00002 2.11015 A12 2.10298 -0.00003 0.00000 0.00001 0.00001 2.10299 A13 2.12386 0.00001 0.00000 0.00001 0.00001 2.12386 A14 2.04202 0.00000 0.00000 -0.00001 -0.00001 2.04202 A15 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14658 0.00001 0.00000 0.00005 0.00005 2.14663 A20 2.12639 0.00000 0.00000 0.00000 0.00000 2.12638 A21 1.94801 0.00000 0.00000 -0.00003 -0.00003 1.94798 A22 2.13123 -0.00002 0.00000 0.00000 0.00000 2.13123 A23 1.67305 0.00007 0.00000 -0.00007 -0.00007 1.67299 A24 2.16435 0.00001 0.00000 0.00004 0.00004 2.16439 A25 1.72884 -0.00003 0.00000 0.00019 0.00019 1.72903 A26 1.97825 0.00001 0.00000 -0.00003 -0.00003 1.97821 A27 2.12830 0.00003 0.00000 -0.00007 -0.00007 2.12823 A28 1.87685 0.00001 0.00000 -0.00067 -0.00067 1.87618 A29 2.24713 -0.00001 0.00000 -0.00017 -0.00017 2.24696 D1 -0.01993 0.00000 0.00000 -0.00018 -0.00018 -0.02011 D2 -3.14107 0.00000 0.00000 -0.00024 -0.00024 -3.14130 D3 3.12246 0.00000 0.00000 -0.00012 -0.00012 3.12234 D4 0.00133 0.00000 0.00000 -0.00018 -0.00018 0.00115 D5 0.00492 0.00000 0.00000 -0.00009 -0.00009 0.00483 D6 -3.13477 0.00000 0.00000 -0.00005 -0.00005 -3.13482 D7 -3.13744 0.00000 0.00000 -0.00014 -0.00014 -3.13758 D8 0.00606 0.00000 0.00000 -0.00011 -0.00011 0.00595 D9 0.00957 0.00000 0.00000 0.00049 0.00049 0.01006 D10 3.02929 0.00000 0.00000 0.00056 0.00056 3.02984 D11 3.13156 0.00000 0.00000 0.00054 0.00054 3.13210 D12 -0.13191 0.00000 0.00000 0.00061 0.00061 -0.13130 D13 0.01455 0.00000 0.00000 -0.00052 -0.00052 0.01403 D14 3.02280 0.00001 0.00000 -0.00038 -0.00038 3.02243 D15 -3.00372 0.00000 0.00000 -0.00059 -0.00059 -3.00431 D16 0.00453 0.00001 0.00000 -0.00044 -0.00044 0.00409 D17 2.77202 0.00001 0.00000 0.00019 0.00019 2.77222 D18 0.03341 0.00001 0.00000 0.00017 0.00017 0.03358 D19 -0.49652 0.00001 0.00000 0.00026 0.00026 -0.49626 D20 3.04805 0.00001 0.00000 0.00024 0.00024 3.04829 D21 -0.02976 0.00000 0.00000 0.00028 0.00028 -0.02948 D22 3.12297 0.00000 0.00000 0.00029 0.00029 3.12326 D23 -3.03858 -0.00001 0.00000 0.00013 0.00013 -3.03845 D24 0.11415 -0.00001 0.00000 0.00014 0.00014 0.11429 D25 -2.90361 -0.00002 0.00000 -0.00016 -0.00016 -2.90376 D26 -1.07890 -0.00001 0.00000 0.00003 0.00003 -1.07888 D27 0.39444 0.00001 0.00000 -0.00022 -0.00022 0.39422 D28 0.10154 -0.00001 0.00000 -0.00001 -0.00001 0.10153 D29 1.92624 0.00000 0.00000 0.00017 0.00017 1.92642 D30 -2.88360 0.00002 0.00000 -0.00007 -0.00007 -2.88367 D31 0.02037 0.00000 0.00000 0.00003 0.00003 0.02040 D32 -3.12320 0.00000 0.00000 -0.00001 -0.00001 -3.12321 D33 -3.13284 0.00000 0.00000 0.00003 0.00003 -3.13282 D34 0.00677 0.00000 0.00000 -0.00001 -0.00001 0.00676 D35 0.98710 0.00003 0.00000 0.00152 0.00152 0.98862 D36 -3.13399 0.00003 0.00000 0.00155 0.00155 -3.13243 D37 1.82229 -0.00001 0.00000 -0.00207 -0.00207 1.82022 D38 1.33335 -0.00001 0.00000 -0.00165 -0.00165 1.33170 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.004051 0.001800 NO RMS Displacement 0.000753 0.001200 YES Predicted change in Energy=-5.987033D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.698299 -1.185144 -0.452361 2 6 0 1.550322 -1.565835 0.156927 3 6 0 0.593713 -0.586951 0.668322 4 6 0 0.912994 0.825604 0.487829 5 6 0 2.150823 1.168687 -0.203490 6 6 0 3.008346 0.216566 -0.641556 7 1 0 -1.213690 -0.387370 1.840473 8 1 0 3.419498 -1.916515 -0.817627 9 1 0 1.308173 -2.617575 0.304176 10 6 0 -0.619876 -0.992328 1.163127 11 6 0 0.005547 1.799588 0.813777 12 1 0 2.362078 2.229467 -0.343525 13 1 0 3.940174 0.469290 -1.142408 14 1 0 0.124981 2.828353 0.494472 15 8 0 -1.445867 1.200894 -0.546853 16 16 0 -1.991427 -0.146797 -0.546320 17 8 0 -3.260906 -0.596720 -0.072185 18 1 0 -0.808238 1.659537 1.515922 19 1 0 -0.893096 -2.038378 1.219127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354255 0.000000 3 C 2.458261 1.461109 0.000000 4 C 2.848574 2.496930 1.459394 0.000000 5 C 2.429442 2.822785 2.503381 1.458715 0.000000 6 C 1.448004 2.437286 2.862145 2.457017 1.354172 7 H 4.604040 3.444251 2.163440 2.797094 4.233089 8 H 1.090162 2.136949 3.458446 3.937765 3.391928 9 H 2.134633 1.089255 2.183229 3.470645 3.911978 10 C 3.695573 2.459900 1.371845 2.471962 3.770199 11 C 4.214575 3.760831 2.462248 1.370529 2.456640 12 H 3.432850 3.913275 3.476085 2.182161 1.090639 13 H 2.180727 3.397264 3.948822 3.456653 2.138340 14 H 4.860721 4.631891 3.451700 2.152211 2.710292 15 O 4.782909 4.138507 2.972024 2.603005 3.613187 16 S 4.804219 3.879718 2.889990 3.232753 4.359618 17 O 6.000242 4.913206 3.925116 4.445005 5.693920 18 H 4.925662 4.220509 2.780396 2.171419 3.457363 19 H 4.052159 2.705893 2.149564 3.463979 4.644841 6 7 8 9 10 6 C 0.000000 7 H 4.934652 0.000000 8 H 2.179469 5.556097 0.000000 9 H 3.437638 3.700516 2.491510 0.000000 10 C 4.228747 1.085074 4.592826 2.663944 0.000000 11 C 3.693339 2.706183 5.303392 4.633342 2.882359 12 H 2.135007 4.940020 4.304890 5.002405 4.641338 13 H 1.087670 6.016125 2.463464 4.306829 5.314685 14 H 4.052874 3.734250 5.923616 5.576225 3.949621 15 O 4.562662 2.876771 5.784750 4.784318 2.901123 16 S 5.013865 2.521811 5.699441 4.208972 2.349103 17 O 6.347373 2.809481 6.850208 5.010189 2.942371 18 H 4.615538 2.111765 6.008940 4.923537 2.681852 19 H 4.875260 1.792952 4.770921 2.453200 1.082592 11 12 13 14 15 11 C 0.000000 12 H 2.660336 0.000000 13 H 4.591040 2.495360 0.000000 14 H 1.083779 2.462826 4.774961 0.000000 15 O 2.077583 3.949652 5.468032 2.490089 0.000000 16 S 3.102609 4.963947 5.993228 3.796570 1.453928 17 O 4.146919 6.299120 7.357806 4.849376 2.598286 18 H 1.083913 3.719311 5.570532 1.811184 2.207254 19 H 3.962556 5.590397 5.935128 5.024606 3.730566 16 17 18 19 16 S 0.000000 17 O 1.427869 0.000000 18 H 2.985904 3.691661 0.000000 19 H 2.810910 3.058168 3.710777 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718634 -1.139636 -0.451150 2 6 0 1.565505 -1.555302 0.124630 3 6 0 0.584595 -0.606391 0.646380 4 6 0 0.885414 0.815496 0.513805 5 6 0 2.130475 1.197352 -0.143353 6 6 0 3.010551 0.271534 -0.592918 7 1 0 -1.247174 -0.468666 1.789240 8 1 0 3.457675 -1.849019 -0.824040 9 1 0 1.336865 -2.614440 0.236109 10 6 0 -0.631616 -1.044288 1.105768 11 6 0 -0.042821 1.765768 0.851016 12 1 0 2.327958 2.264852 -0.247944 13 1 0 3.947544 0.552866 -1.068230 14 1 0 0.066697 2.805254 0.564569 15 8 0 -1.459268 1.186463 -0.554129 16 16 0 -1.983948 -0.168584 -0.603801 17 8 0 -3.254963 -0.651214 -0.167452 18 1 0 -0.867286 1.592794 1.533074 19 1 0 -0.889707 -2.095478 1.125630 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112952 0.6908576 0.5919486 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3155408203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000105 -0.000001 -0.000012 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778031289E-02 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000207 0.000000257 0.000000685 2 6 0.000000115 0.000000105 0.000000640 3 6 -0.000000441 0.000000613 0.000001793 4 6 0.000001277 -0.000002419 0.000000834 5 6 -0.000000647 -0.000000655 0.000000295 6 6 -0.000000111 -0.000000373 -0.000000393 7 1 -0.000000861 -0.000000465 -0.000002421 8 1 -0.000000121 -0.000000051 -0.000000165 9 1 -0.000000311 0.000000002 -0.000000709 10 6 0.000003812 0.000001500 -0.000001112 11 6 -0.000004058 -0.000000275 -0.000004852 12 1 -0.000000056 -0.000000034 -0.000000158 13 1 0.000000086 0.000000030 0.000000313 14 1 0.000002184 0.000000209 0.000000867 15 8 -0.000002605 0.000002978 0.000000089 16 16 0.000000755 -0.000001959 0.000001325 17 8 -0.000000367 0.000000533 -0.000000690 18 1 0.000000735 0.000000013 0.000002981 19 1 0.000000406 -0.000000008 0.000000676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004852 RMS 0.000001440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006783 RMS 0.000001412 Search for a saddle point. Step number 11 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04535 0.00476 0.00698 0.00777 0.01047 Eigenvalues --- 0.01250 0.01734 0.01915 0.02236 0.02260 Eigenvalues --- 0.02310 0.02702 0.02841 0.03049 0.03233 Eigenvalues --- 0.03584 0.05729 0.07339 0.07946 0.08520 Eigenvalues --- 0.08983 0.10365 0.10641 0.10938 0.11144 Eigenvalues --- 0.11187 0.13461 0.14702 0.14839 0.16385 Eigenvalues --- 0.18410 0.20568 0.25668 0.26223 0.26409 Eigenvalues --- 0.26637 0.27331 0.27517 0.27666 0.28021 Eigenvalues --- 0.32556 0.39380 0.39911 0.43527 0.44549 Eigenvalues --- 0.49982 0.61085 0.65188 0.70637 0.71459 Eigenvalues --- 0.81925 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D17 D30 1 -0.72320 -0.30387 0.29327 -0.24648 0.24168 R19 A29 R18 R7 D35 1 -0.17090 -0.14551 0.13846 0.09729 0.09723 RFO step: Lambda0=5.245283374D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009056 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R2 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76109 0.00000 0.00000 0.00000 0.00000 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75785 0.00000 0.00000 -0.00001 -0.00001 2.75785 R7 2.59241 0.00000 0.00000 -0.00001 -0.00001 2.59240 R8 2.75657 0.00000 0.00000 0.00000 0.00000 2.75657 R9 2.58992 0.00000 0.00000 0.00000 0.00000 2.58993 R10 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05049 0.00000 0.00000 -0.00001 -0.00001 2.05049 R14 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R15 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R16 3.92606 0.00000 0.00000 -0.00002 -0.00002 3.92605 R17 2.04830 0.00000 0.00000 0.00001 0.00001 2.04830 R18 2.74753 0.00000 0.00000 0.00000 0.00000 2.74753 R19 4.17110 0.00000 0.00000 0.00004 0.00004 4.17115 R20 2.69828 0.00000 0.00000 -0.00001 -0.00001 2.69828 A1 2.10879 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05097 0.00000 0.00000 0.00001 0.00001 2.05098 A8 2.10303 0.00000 0.00000 0.00000 0.00000 2.10303 A9 2.12253 0.00000 0.00000 0.00000 0.00000 2.12252 A10 2.06225 0.00000 0.00000 -0.00001 -0.00001 2.06225 A11 2.11015 0.00000 0.00000 0.00001 0.00001 2.11016 A12 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A13 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14663 0.00000 0.00000 0.00002 0.00002 2.14665 A20 2.12638 0.00000 0.00000 0.00000 0.00000 2.12638 A21 1.94798 0.00000 0.00000 0.00000 0.00000 1.94798 A22 2.13123 0.00000 0.00000 -0.00001 -0.00001 2.13122 A23 1.67299 0.00001 0.00000 0.00007 0.00007 1.67305 A24 2.16439 0.00000 0.00000 -0.00001 -0.00001 2.16438 A25 1.72903 0.00000 0.00000 -0.00003 -0.00003 1.72901 A26 1.97821 0.00000 0.00000 0.00001 0.00001 1.97823 A27 2.12823 0.00000 0.00000 -0.00002 -0.00002 2.12821 A28 1.87618 0.00000 0.00000 0.00005 0.00005 1.87623 A29 2.24696 0.00000 0.00000 0.00001 0.00001 2.24698 D1 -0.02011 0.00000 0.00000 -0.00001 -0.00001 -0.02013 D2 -3.14130 0.00000 0.00000 -0.00003 -0.00003 -3.14133 D3 3.12234 0.00000 0.00000 0.00000 0.00000 3.12234 D4 0.00115 0.00000 0.00000 -0.00001 -0.00001 0.00113 D5 0.00483 0.00000 0.00000 0.00002 0.00002 0.00486 D6 -3.13482 0.00000 0.00000 0.00002 0.00002 -3.13479 D7 -3.13758 0.00000 0.00000 0.00001 0.00001 -3.13758 D8 0.00595 0.00000 0.00000 0.00001 0.00001 0.00596 D9 0.01006 0.00000 0.00000 -0.00004 -0.00004 0.01002 D10 3.02984 0.00000 0.00000 -0.00004 -0.00004 3.02980 D11 3.13210 0.00000 0.00000 -0.00003 -0.00003 3.13208 D12 -0.13130 0.00000 0.00000 -0.00003 -0.00003 -0.13132 D13 0.01403 0.00000 0.00000 0.00008 0.00008 0.01411 D14 3.02243 0.00000 0.00000 0.00010 0.00010 3.02252 D15 -3.00431 0.00000 0.00000 0.00008 0.00008 -3.00423 D16 0.00409 0.00000 0.00000 0.00010 0.00010 0.00418 D17 2.77222 0.00000 0.00000 0.00003 0.00003 2.77225 D18 0.03358 0.00000 0.00000 0.00000 0.00000 0.03358 D19 -0.49626 0.00000 0.00000 0.00003 0.00003 -0.49623 D20 3.04829 0.00000 0.00000 -0.00001 -0.00001 3.04829 D21 -0.02948 0.00000 0.00000 -0.00008 -0.00008 -0.02956 D22 3.12326 0.00000 0.00000 -0.00007 -0.00007 3.12319 D23 -3.03845 0.00000 0.00000 -0.00009 -0.00009 -3.03854 D24 0.11429 0.00000 0.00000 -0.00009 -0.00009 0.11420 D25 -2.90376 0.00000 0.00000 -0.00005 -0.00005 -2.90381 D26 -1.07888 0.00000 0.00000 -0.00004 -0.00004 -1.07891 D27 0.39422 0.00000 0.00000 0.00004 0.00004 0.39427 D28 0.10153 0.00000 0.00000 -0.00003 -0.00003 0.10150 D29 1.92642 0.00000 0.00000 -0.00002 -0.00002 1.92640 D30 -2.88367 0.00000 0.00000 0.00006 0.00006 -2.88361 D31 0.02040 0.00000 0.00000 0.00003 0.00003 0.02043 D32 -3.12321 0.00000 0.00000 0.00003 0.00003 -3.12318 D33 -3.13282 0.00000 0.00000 0.00002 0.00002 -3.13280 D34 0.00676 0.00000 0.00000 0.00002 0.00002 0.00678 D35 0.98862 0.00000 0.00000 -0.00017 -0.00017 0.98845 D36 -3.13243 0.00000 0.00000 -0.00017 -0.00017 -3.13261 D37 1.82022 0.00000 0.00000 0.00022 0.00022 1.82044 D38 1.33170 0.00000 0.00000 0.00018 0.00018 1.33188 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000281 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-1.114432D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0826 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,15) 2.0776 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0839 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R19 R(15,18) 2.2073 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8245 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5297 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6458 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6096 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3786 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0021 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5119 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4946 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6117 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1583 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.903 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4922 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6885 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.999 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3094 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1831 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9391 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8777 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.9927 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.8328 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.611 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1105 -DE/DX = 0.0 ! ! A23 A(4,11,15) 95.8551 -DE/DX = 0.0 ! ! A24 A(4,11,18) 124.0104 -DE/DX = 0.0 ! ! A25 A(14,11,15) 99.0663 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3433 -DE/DX = 0.0 ! ! A27 A(11,15,16) 121.9387 -DE/DX = 0.0 ! ! A28 A(16,15,18) 107.4972 -DE/DX = 0.0 ! ! A29 A(15,16,17) 128.7414 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1523 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9835 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8968 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0656 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2769 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6117 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7703 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.341 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5762 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.5973 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.4562 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.5227 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8038 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.1724 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1344 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2341 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 158.8363 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 1.9241 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -28.4334 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 174.6544 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6893 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.9495 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.0904 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.5484 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.3734 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) -61.8151 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 22.5873 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.8174 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) 110.3757 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -165.222 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.169 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.9468 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.4971 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.3871 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) 56.644 -DE/DX = 0.0 ! ! D36 D(14,11,15,16) -179.4753 -DE/DX = 0.0 ! ! D37 D(11,15,16,17) 104.2909 -DE/DX = 0.0 ! ! D38 D(18,15,16,17) 76.301 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.698299 -1.185144 -0.452361 2 6 0 1.550322 -1.565835 0.156927 3 6 0 0.593713 -0.586951 0.668322 4 6 0 0.912994 0.825604 0.487829 5 6 0 2.150823 1.168687 -0.203490 6 6 0 3.008346 0.216566 -0.641556 7 1 0 -1.213690 -0.387370 1.840473 8 1 0 3.419498 -1.916515 -0.817627 9 1 0 1.308173 -2.617575 0.304176 10 6 0 -0.619876 -0.992328 1.163127 11 6 0 0.005547 1.799588 0.813777 12 1 0 2.362078 2.229467 -0.343525 13 1 0 3.940174 0.469290 -1.142408 14 1 0 0.124981 2.828353 0.494472 15 8 0 -1.445867 1.200894 -0.546853 16 16 0 -1.991427 -0.146797 -0.546320 17 8 0 -3.260906 -0.596720 -0.072185 18 1 0 -0.808238 1.659537 1.515922 19 1 0 -0.893096 -2.038378 1.219127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354255 0.000000 3 C 2.458261 1.461109 0.000000 4 C 2.848574 2.496930 1.459394 0.000000 5 C 2.429442 2.822785 2.503381 1.458715 0.000000 6 C 1.448004 2.437286 2.862145 2.457017 1.354172 7 H 4.604040 3.444251 2.163440 2.797094 4.233089 8 H 1.090162 2.136949 3.458446 3.937765 3.391928 9 H 2.134633 1.089255 2.183229 3.470645 3.911978 10 C 3.695573 2.459900 1.371845 2.471962 3.770199 11 C 4.214575 3.760831 2.462248 1.370529 2.456640 12 H 3.432850 3.913275 3.476085 2.182161 1.090639 13 H 2.180727 3.397264 3.948822 3.456653 2.138340 14 H 4.860721 4.631891 3.451700 2.152211 2.710292 15 O 4.782909 4.138507 2.972024 2.603005 3.613187 16 S 4.804219 3.879718 2.889990 3.232753 4.359618 17 O 6.000242 4.913206 3.925116 4.445005 5.693920 18 H 4.925662 4.220509 2.780396 2.171419 3.457363 19 H 4.052159 2.705893 2.149564 3.463979 4.644841 6 7 8 9 10 6 C 0.000000 7 H 4.934652 0.000000 8 H 2.179469 5.556097 0.000000 9 H 3.437638 3.700516 2.491510 0.000000 10 C 4.228747 1.085074 4.592826 2.663944 0.000000 11 C 3.693339 2.706183 5.303392 4.633342 2.882359 12 H 2.135007 4.940020 4.304890 5.002405 4.641338 13 H 1.087670 6.016125 2.463464 4.306829 5.314685 14 H 4.052874 3.734250 5.923616 5.576225 3.949621 15 O 4.562662 2.876771 5.784750 4.784318 2.901123 16 S 5.013865 2.521811 5.699441 4.208972 2.349103 17 O 6.347373 2.809481 6.850208 5.010189 2.942371 18 H 4.615538 2.111765 6.008940 4.923537 2.681852 19 H 4.875260 1.792952 4.770921 2.453200 1.082592 11 12 13 14 15 11 C 0.000000 12 H 2.660336 0.000000 13 H 4.591040 2.495360 0.000000 14 H 1.083779 2.462826 4.774961 0.000000 15 O 2.077583 3.949652 5.468032 2.490089 0.000000 16 S 3.102609 4.963947 5.993228 3.796570 1.453928 17 O 4.146919 6.299120 7.357806 4.849376 2.598286 18 H 1.083913 3.719311 5.570532 1.811184 2.207254 19 H 3.962556 5.590397 5.935128 5.024606 3.730566 16 17 18 19 16 S 0.000000 17 O 1.427869 0.000000 18 H 2.985904 3.691661 0.000000 19 H 2.810910 3.058168 3.710777 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718634 -1.139636 -0.451150 2 6 0 1.565505 -1.555302 0.124630 3 6 0 0.584595 -0.606391 0.646380 4 6 0 0.885414 0.815496 0.513805 5 6 0 2.130475 1.197352 -0.143353 6 6 0 3.010551 0.271534 -0.592918 7 1 0 -1.247174 -0.468666 1.789240 8 1 0 3.457675 -1.849019 -0.824040 9 1 0 1.336865 -2.614440 0.236109 10 6 0 -0.631616 -1.044288 1.105768 11 6 0 -0.042821 1.765768 0.851016 12 1 0 2.327958 2.264852 -0.247944 13 1 0 3.947544 0.552866 -1.068230 14 1 0 0.066697 2.805254 0.564569 15 8 0 -1.459268 1.186463 -0.554129 16 16 0 -1.983948 -0.168584 -0.603801 17 8 0 -3.254963 -0.651214 -0.167452 18 1 0 -0.867286 1.592794 1.533074 19 1 0 -0.889707 -2.095478 1.125630 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112952 0.6908576 0.5919486 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16874 -1.10167 -1.08057 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84890 -0.77589 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23445 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29452 0.29986 0.33107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055106 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259790 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795505 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142507 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069789 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221131 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.821417 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858726 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839414 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543433 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089206 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856676 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845514 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852234 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638803 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.801862 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633176 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852401 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823309 Mulliken charges: 1 1 C -0.055106 2 C -0.259790 3 C 0.204495 4 C -0.142507 5 C -0.069789 6 C -0.221131 7 H 0.178583 8 H 0.141274 9 H 0.160586 10 C -0.543433 11 C -0.089206 12 H 0.143324 13 H 0.154486 14 H 0.147766 15 O -0.638803 16 S 1.198138 17 O -0.633176 18 H 0.147599 19 H 0.176691 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086167 2 C -0.099204 3 C 0.204495 4 C -0.142507 5 C 0.073535 6 C -0.066645 10 C -0.188158 11 C 0.206158 15 O -0.638803 16 S 1.198138 17 O -0.633176 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8204 Y= 0.5581 Z= -0.3804 Tot= 2.9002 N-N= 3.373155408203D+02 E-N=-6.031478963854D+02 KE=-3.430470399211D+01 1|1| IMPERIAL COLLEGE-CHWS-293|FTS|RPM6|ZDO|C8H8O2S1|ESC14|15-Nov-2016 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,2.6982986601,-1.1851437233,-0.4 523607285|C,1.5503216862,-1.5658346187,0.1569267263|C,0.5937129314,-0. 5869511538,0.6683218641|C,0.9129944672,0.825603943,0.487828761|C,2.150 8233627,1.1686872715,-0.2034901651|C,3.0083462231,0.216566379,-0.64155 55679|H,-1.2136897961,-0.3873696443,1.8404726155|H,3.4194981638,-1.916 5152355,-0.8176271707|H,1.3081729476,-2.6175752172,0.3041757611|C,-0.6 19875723,-0.9923275598,1.1631273589|C,0.0055466928,1.7995880129,0.8137 773491|H,2.3620784656,2.2294674561,-0.343524955|H,3.9401741133,0.46929 03492,-1.1424081929|H,0.1249805259,2.8283527818,0.4944722934|O,-1.4458 669897,1.2008940801,-0.5468532246|S,-1.9914272911,-0.1467969826,-0.546 3197919|O,-3.2609064354,-0.5967195112,-0.0721851483|H,-0.8082379006,1. 6595372286,1.5159224903|H,-0.8930958039,-2.0383776057,1.2191273151||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=4.100e-009|RMSF=1. 440e-006|Dipole=1.1097201,0.1979482,-0.1767756|PG=C01 [X(C8H8O2S1)]||@ I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792 Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 15 10:44:24 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.6982986601,-1.1851437233,-0.4523607285 C,0,1.5503216862,-1.5658346187,0.1569267263 C,0,0.5937129314,-0.5869511538,0.6683218641 C,0,0.9129944672,0.825603943,0.487828761 C,0,2.1508233627,1.1686872715,-0.2034901651 C,0,3.0083462231,0.216566379,-0.6415555679 H,0,-1.2136897961,-0.3873696443,1.8404726155 H,0,3.4194981638,-1.9165152355,-0.8176271707 H,0,1.3081729476,-2.6175752172,0.3041757611 C,0,-0.619875723,-0.9923275598,1.1631273589 C,0,0.0055466928,1.7995880129,0.8137773491 H,0,2.3620784656,2.2294674561,-0.343524955 H,0,3.9401741133,0.4692903492,-1.1424081929 H,0,0.1249805259,2.8283527818,0.4944722934 O,0,-1.4458669897,1.2008940801,-0.5468532246 S,0,-1.9914272911,-0.1467969826,-0.5463197919 O,0,-3.2609064354,-0.5967195112,-0.0721851483 H,0,-0.8082379006,1.6595372286,1.5159224903 H,0,-0.8930958039,-2.0383776057,1.2191273151 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3718 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3705 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0851 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0826 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0838 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.0776 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0839 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4539 calculate D2E/DX2 analytically ! ! R19 R(15,18) 2.2073 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8245 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5297 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6458 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6096 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3786 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0021 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5119 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4946 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6117 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1583 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.903 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4922 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6885 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.999 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3094 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1831 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9391 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8777 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.9927 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 121.8328 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.611 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.1105 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 95.8551 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 124.0104 calculate D2E/DX2 analytically ! ! A25 A(14,11,15) 99.0663 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.3433 calculate D2E/DX2 analytically ! ! A27 A(11,15,16) 121.9387 calculate D2E/DX2 analytically ! ! A28 A(16,15,18) 107.4972 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 128.7414 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1523 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9835 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8968 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0656 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2769 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.6117 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7703 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.341 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.5762 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.5973 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.4562 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.5227 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8038 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.1724 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.1344 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.2341 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 158.8363 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 1.9241 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -28.4334 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 174.6544 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.6893 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.9495 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.0904 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 6.5484 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.3734 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) -61.8151 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 22.5873 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.8174 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) 110.3757 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -165.222 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.169 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.9468 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.4971 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.3871 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,16) 56.644 calculate D2E/DX2 analytically ! ! D36 D(14,11,15,16) -179.4753 calculate D2E/DX2 analytically ! ! D37 D(11,15,16,17) 104.2909 calculate D2E/DX2 analytically ! ! D38 D(18,15,16,17) 76.301 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.698299 -1.185144 -0.452361 2 6 0 1.550322 -1.565835 0.156927 3 6 0 0.593713 -0.586951 0.668322 4 6 0 0.912994 0.825604 0.487829 5 6 0 2.150823 1.168687 -0.203490 6 6 0 3.008346 0.216566 -0.641556 7 1 0 -1.213690 -0.387370 1.840473 8 1 0 3.419498 -1.916515 -0.817627 9 1 0 1.308173 -2.617575 0.304176 10 6 0 -0.619876 -0.992328 1.163127 11 6 0 0.005547 1.799588 0.813777 12 1 0 2.362078 2.229467 -0.343525 13 1 0 3.940174 0.469290 -1.142408 14 1 0 0.124981 2.828353 0.494472 15 8 0 -1.445867 1.200894 -0.546853 16 16 0 -1.991427 -0.146797 -0.546320 17 8 0 -3.260906 -0.596720 -0.072185 18 1 0 -0.808238 1.659537 1.515922 19 1 0 -0.893096 -2.038378 1.219127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354255 0.000000 3 C 2.458261 1.461109 0.000000 4 C 2.848574 2.496930 1.459394 0.000000 5 C 2.429442 2.822785 2.503381 1.458715 0.000000 6 C 1.448004 2.437286 2.862145 2.457017 1.354172 7 H 4.604040 3.444251 2.163440 2.797094 4.233089 8 H 1.090162 2.136949 3.458446 3.937765 3.391928 9 H 2.134633 1.089255 2.183229 3.470645 3.911978 10 C 3.695573 2.459900 1.371845 2.471962 3.770199 11 C 4.214575 3.760831 2.462248 1.370529 2.456640 12 H 3.432850 3.913275 3.476085 2.182161 1.090639 13 H 2.180727 3.397264 3.948822 3.456653 2.138340 14 H 4.860721 4.631891 3.451700 2.152211 2.710292 15 O 4.782909 4.138507 2.972024 2.603005 3.613187 16 S 4.804219 3.879718 2.889990 3.232753 4.359618 17 O 6.000242 4.913206 3.925116 4.445005 5.693920 18 H 4.925662 4.220509 2.780396 2.171419 3.457363 19 H 4.052159 2.705893 2.149564 3.463979 4.644841 6 7 8 9 10 6 C 0.000000 7 H 4.934652 0.000000 8 H 2.179469 5.556097 0.000000 9 H 3.437638 3.700516 2.491510 0.000000 10 C 4.228747 1.085074 4.592826 2.663944 0.000000 11 C 3.693339 2.706183 5.303392 4.633342 2.882359 12 H 2.135007 4.940020 4.304890 5.002405 4.641338 13 H 1.087670 6.016125 2.463464 4.306829 5.314685 14 H 4.052874 3.734250 5.923616 5.576225 3.949621 15 O 4.562662 2.876771 5.784750 4.784318 2.901123 16 S 5.013865 2.521811 5.699441 4.208972 2.349103 17 O 6.347373 2.809481 6.850208 5.010189 2.942371 18 H 4.615538 2.111765 6.008940 4.923537 2.681852 19 H 4.875260 1.792952 4.770921 2.453200 1.082592 11 12 13 14 15 11 C 0.000000 12 H 2.660336 0.000000 13 H 4.591040 2.495360 0.000000 14 H 1.083779 2.462826 4.774961 0.000000 15 O 2.077583 3.949652 5.468032 2.490089 0.000000 16 S 3.102609 4.963947 5.993228 3.796570 1.453928 17 O 4.146919 6.299120 7.357806 4.849376 2.598286 18 H 1.083913 3.719311 5.570532 1.811184 2.207254 19 H 3.962556 5.590397 5.935128 5.024606 3.730566 16 17 18 19 16 S 0.000000 17 O 1.427869 0.000000 18 H 2.985904 3.691661 0.000000 19 H 2.810910 3.058168 3.710777 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718634 -1.139636 -0.451150 2 6 0 1.565505 -1.555302 0.124630 3 6 0 0.584595 -0.606391 0.646380 4 6 0 0.885414 0.815496 0.513805 5 6 0 2.130475 1.197352 -0.143353 6 6 0 3.010551 0.271534 -0.592918 7 1 0 -1.247174 -0.468666 1.789240 8 1 0 3.457675 -1.849019 -0.824040 9 1 0 1.336865 -2.614440 0.236109 10 6 0 -0.631616 -1.044288 1.105768 11 6 0 -0.042821 1.765768 0.851016 12 1 0 2.327958 2.264852 -0.247944 13 1 0 3.947544 0.552866 -1.068230 14 1 0 0.066697 2.805254 0.564569 15 8 0 -1.459268 1.186463 -0.554129 16 16 0 -1.983948 -0.168584 -0.603801 17 8 0 -3.254963 -0.651214 -0.167452 18 1 0 -0.867286 1.592794 1.533074 19 1 0 -0.889707 -2.095478 1.125630 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112952 0.6908576 0.5919486 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3155408203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778031448E-02 A.U. after 2 cycles NFock= 1 Conv=0.77D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.70D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.43D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16874 -1.10167 -1.08057 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84890 -0.77589 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23445 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29452 0.29986 0.33107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055106 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259790 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795505 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142507 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069789 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221131 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.821417 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858726 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839414 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543433 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089206 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856676 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845514 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852234 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638803 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.801862 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633176 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852401 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823309 Mulliken charges: 1 1 C -0.055106 2 C -0.259790 3 C 0.204495 4 C -0.142507 5 C -0.069789 6 C -0.221131 7 H 0.178583 8 H 0.141274 9 H 0.160586 10 C -0.543433 11 C -0.089206 12 H 0.143324 13 H 0.154486 14 H 0.147766 15 O -0.638803 16 S 1.198138 17 O -0.633176 18 H 0.147599 19 H 0.176691 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086167 2 C -0.099204 3 C 0.204495 4 C -0.142507 5 C 0.073535 6 C -0.066645 10 C -0.188158 11 C 0.206158 15 O -0.638803 16 S 1.198138 17 O -0.633176 APT charges: 1 1 C 0.118570 2 C -0.407782 3 C 0.488862 4 C -0.430050 5 C 0.039145 6 C -0.438954 7 H 0.186821 8 H 0.172898 9 H 0.183924 10 C -0.885529 11 C 0.039257 12 H 0.161261 13 H 0.201002 14 H 0.185751 15 O -0.536303 16 S 1.399829 17 O -0.835871 18 H 0.129425 19 H 0.227727 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291469 2 C -0.223858 3 C 0.488862 4 C -0.430050 5 C 0.200405 6 C -0.237952 10 C -0.470981 11 C 0.354434 15 O -0.536303 16 S 1.399829 17 O -0.835871 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8204 Y= 0.5581 Z= -0.3804 Tot= 2.9002 N-N= 3.373155408203D+02 E-N=-6.031478963812D+02 KE=-3.430470399394D+01 Exact polarizability: 159.962 11.123 117.256 -17.462 0.061 47.190 Approx polarizability: 127.255 14.940 106.595 -18.819 -1.836 37.927 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -351.4965 -1.6151 -0.5651 -0.3517 0.0916 0.4670 Low frequencies --- 1.3924 66.1055 95.9954 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2584519 37.4264813 41.2777470 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -351.4965 66.1055 95.9954 Red. masses -- 7.2535 7.5118 5.8502 Frc consts -- 0.5280 0.0193 0.0318 IR Inten -- 33.3507 3.0374 0.9185 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.11 0.05 0.03 0.22 -0.02 0.22 2 6 0.02 -0.02 -0.02 0.04 0.01 -0.14 0.18 -0.04 0.12 3 6 0.00 -0.02 0.06 0.01 -0.03 -0.12 0.06 -0.05 -0.09 4 6 0.02 0.06 0.06 0.01 -0.01 -0.03 0.02 -0.04 -0.13 5 6 0.05 0.01 -0.01 0.10 0.03 0.16 -0.01 -0.03 -0.17 6 6 0.01 0.01 -0.02 0.16 0.06 0.21 0.11 -0.02 0.03 7 1 -0.04 0.06 -0.07 0.03 -0.11 -0.08 0.01 -0.09 -0.17 8 1 0.00 0.00 -0.03 0.14 0.08 0.04 0.34 -0.01 0.43 9 1 0.00 -0.02 -0.03 0.00 0.01 -0.29 0.24 -0.04 0.21 10 6 0.20 -0.08 0.27 0.02 -0.07 -0.13 0.04 -0.07 -0.15 11 6 0.31 0.10 0.29 -0.03 -0.04 -0.10 0.04 -0.05 -0.03 12 1 0.05 0.01 -0.02 0.12 0.04 0.27 -0.11 -0.03 -0.33 13 1 0.00 -0.03 -0.05 0.23 0.09 0.38 0.11 0.00 0.04 14 1 0.39 0.14 0.47 -0.01 -0.03 -0.07 0.01 -0.05 -0.02 15 8 -0.23 -0.06 -0.24 0.04 -0.11 -0.24 -0.18 0.11 0.17 16 16 -0.12 0.04 -0.11 -0.13 -0.06 0.00 -0.13 0.10 0.00 17 8 -0.02 -0.05 -0.02 -0.12 0.22 0.34 -0.09 -0.04 -0.03 18 1 -0.02 0.04 -0.14 -0.12 -0.06 -0.21 0.12 -0.07 0.06 19 1 0.14 -0.06 0.26 0.04 -0.07 -0.18 0.05 -0.07 -0.18 4 5 6 A A A Frequencies -- 107.7645 158.3339 218.2875 Red. masses -- 4.9980 13.1341 5.5485 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9411 6.9542 38.8118 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.04 0.05 0.05 -0.08 -0.02 -0.01 0.06 2 6 0.13 -0.02 0.16 0.07 0.05 -0.03 -0.03 0.05 0.09 3 6 0.03 -0.08 0.08 0.10 0.04 0.05 -0.05 0.10 -0.06 4 6 -0.06 -0.06 0.06 0.11 0.03 0.01 0.09 0.09 0.07 5 6 -0.17 0.01 -0.11 0.11 0.04 0.02 0.06 0.03 -0.03 6 6 -0.14 0.07 -0.16 0.09 0.05 -0.04 -0.03 -0.02 -0.10 7 1 -0.06 -0.17 -0.05 0.17 0.08 0.15 -0.15 0.08 -0.22 8 1 0.11 0.09 0.08 0.00 0.05 -0.16 -0.01 -0.05 0.16 9 1 0.27 -0.04 0.32 0.07 0.05 -0.05 -0.03 0.06 0.21 10 6 0.03 -0.14 0.02 0.11 0.04 0.13 -0.18 0.13 -0.32 11 6 -0.07 -0.10 0.12 0.07 0.03 -0.05 0.18 0.11 0.22 12 1 -0.29 0.02 -0.22 0.12 0.04 0.06 0.09 0.02 -0.07 13 1 -0.24 0.12 -0.33 0.08 0.04 -0.04 -0.08 -0.08 -0.25 14 1 -0.11 -0.09 0.17 0.04 0.01 -0.13 0.22 0.13 0.33 15 8 0.16 -0.04 -0.10 0.12 -0.22 0.12 0.04 -0.13 0.09 16 16 0.03 0.01 -0.06 -0.11 -0.14 0.18 -0.01 -0.13 -0.06 17 8 -0.03 0.25 0.04 -0.47 0.23 -0.49 -0.04 0.00 0.08 18 1 -0.06 -0.16 0.12 0.11 0.06 0.00 0.12 0.06 0.13 19 1 0.07 -0.15 -0.02 0.16 0.04 0.20 -0.18 0.13 -0.37 7 8 9 A A A Frequencies -- 239.2766 291.8093 303.9903 Red. masses -- 3.7025 10.5458 10.8951 Frc consts -- 0.1249 0.5291 0.5932 IR Inten -- 8.2845 42.1393 109.5689 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.15 -0.03 -0.01 -0.06 -0.01 0.02 0.01 2 6 0.12 0.00 0.18 0.00 0.00 -0.01 -0.04 0.02 -0.05 3 6 0.09 0.00 0.13 0.05 0.02 0.06 0.01 0.03 0.03 4 6 0.08 -0.01 0.12 0.01 0.02 -0.06 0.04 0.01 -0.02 5 6 0.12 -0.01 0.19 0.03 0.00 -0.01 -0.01 0.03 -0.07 6 6 -0.03 -0.01 -0.12 0.05 -0.02 0.06 0.04 0.02 0.04 7 1 -0.06 -0.04 -0.11 0.02 0.23 -0.03 0.02 0.30 -0.02 8 1 -0.13 -0.01 -0.33 -0.10 -0.02 -0.19 -0.02 0.02 0.00 9 1 0.22 0.00 0.38 -0.04 0.00 -0.05 -0.10 0.03 -0.16 10 6 0.00 0.00 -0.08 0.09 0.06 0.19 0.05 0.12 0.18 11 6 -0.03 -0.02 -0.14 -0.07 -0.05 -0.06 -0.05 -0.07 0.01 12 1 0.24 -0.01 0.42 0.07 0.00 0.03 -0.05 0.03 -0.16 13 1 -0.10 0.00 -0.25 0.12 -0.03 0.18 0.08 0.00 0.11 14 1 -0.06 -0.05 -0.28 -0.23 -0.06 -0.18 -0.19 -0.07 -0.04 15 8 -0.05 0.03 -0.01 -0.26 0.00 0.39 0.47 -0.19 0.20 16 16 -0.08 0.04 -0.04 0.08 -0.16 -0.30 -0.25 0.13 -0.20 17 8 -0.02 -0.06 0.03 0.00 0.31 0.11 0.01 -0.22 0.09 18 1 -0.06 0.05 -0.14 0.05 -0.10 0.09 0.14 -0.14 0.24 19 1 0.00 0.00 -0.16 0.11 0.08 0.43 -0.03 0.15 0.34 10 11 12 A A A Frequencies -- 348.0459 419.6441 436.5516 Red. masses -- 2.7376 2.6536 2.5805 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.5944 4.4504 8.3225 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 -0.07 -0.09 -0.06 0.08 -0.05 0.15 2 6 0.03 -0.03 0.00 -0.03 0.04 0.07 -0.08 0.02 -0.13 3 6 0.05 -0.01 -0.04 0.06 0.15 0.03 0.03 0.07 -0.01 4 6 0.06 -0.02 -0.02 0.00 0.15 -0.06 0.08 0.07 0.15 5 6 0.04 0.01 0.00 0.04 0.01 -0.08 0.06 -0.01 0.05 6 6 0.02 -0.01 -0.03 0.03 -0.10 0.08 -0.07 -0.05 -0.12 7 1 0.14 0.46 0.00 -0.06 -0.31 -0.04 0.08 -0.15 0.11 8 1 0.04 0.00 0.00 -0.20 -0.14 -0.22 0.21 -0.07 0.48 9 1 0.04 -0.03 0.03 -0.12 0.06 0.14 -0.23 0.04 -0.29 10 6 -0.03 0.24 0.01 0.11 -0.08 -0.06 0.08 -0.03 0.02 11 6 -0.10 -0.21 0.11 -0.13 -0.01 0.09 -0.09 -0.01 -0.03 12 1 0.05 0.01 0.03 0.13 -0.02 -0.16 0.08 -0.02 -0.02 13 1 0.01 -0.01 -0.05 0.14 -0.16 0.24 -0.24 -0.07 -0.47 14 1 -0.29 -0.14 0.30 -0.36 0.04 0.22 -0.20 -0.02 -0.09 15 8 -0.05 0.04 -0.09 0.01 0.00 -0.03 -0.02 0.01 0.00 16 16 0.00 -0.01 0.02 0.00 0.01 0.01 -0.01 0.00 -0.01 17 8 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 18 1 -0.06 -0.48 0.10 -0.04 -0.28 0.13 -0.11 -0.08 -0.06 19 1 -0.21 0.29 0.20 0.34 -0.14 -0.22 0.13 -0.04 -0.13 13 14 15 A A A Frequencies -- 448.2602 489.3912 558.2129 Red. masses -- 2.8238 4.8021 6.7802 Frc consts -- 0.3343 0.6776 1.2448 IR Inten -- 7.6048 0.5133 1.3801 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 -0.16 -0.08 0.25 -0.04 -0.13 2 6 -0.02 0.02 -0.06 0.13 -0.14 -0.06 0.12 0.33 -0.05 3 6 0.09 -0.02 0.22 0.18 -0.02 -0.08 -0.15 0.05 0.05 4 6 0.10 -0.03 0.19 -0.15 0.07 0.10 -0.16 0.02 0.06 5 6 -0.07 -0.02 -0.14 -0.18 -0.06 0.07 -0.03 -0.35 0.02 6 6 0.07 0.01 0.08 -0.17 -0.08 0.11 0.24 -0.08 -0.12 7 1 -0.05 -0.02 -0.01 0.28 0.36 -0.13 -0.15 -0.01 0.10 8 1 -0.11 0.02 -0.24 0.18 -0.03 -0.17 0.10 -0.22 -0.05 9 1 -0.16 0.01 -0.39 0.03 -0.11 -0.03 0.13 0.31 0.00 10 6 -0.05 0.04 -0.07 0.14 0.15 -0.09 -0.15 0.00 0.09 11 6 0.03 -0.03 -0.02 -0.07 0.20 0.04 -0.12 0.08 0.09 12 1 -0.30 -0.01 -0.52 -0.11 -0.08 -0.03 -0.01 -0.33 0.05 13 1 0.08 0.03 0.12 -0.18 0.08 0.14 0.18 0.17 -0.07 14 1 -0.05 -0.09 -0.29 0.11 0.16 -0.07 -0.07 0.09 0.12 15 8 -0.04 0.02 -0.04 0.02 -0.02 0.01 0.00 0.01 -0.01 16 16 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 17 8 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 18 1 0.07 0.08 0.05 -0.15 0.41 0.00 -0.14 0.10 0.08 19 1 -0.14 0.05 -0.26 -0.03 0.20 0.05 -0.13 0.00 0.11 16 17 18 A A A Frequencies -- 707.5246 712.6718 747.4778 Red. masses -- 1.4183 1.7317 1.1259 Frc consts -- 0.4183 0.5182 0.3706 IR Inten -- 21.3665 0.6859 7.5463 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.03 0.00 0.05 0.00 0.00 -0.01 2 6 0.01 0.00 0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 3 6 -0.05 0.01 -0.09 0.07 -0.01 0.16 0.03 0.00 0.05 4 6 0.05 0.01 0.11 -0.07 0.00 -0.14 -0.02 -0.01 -0.05 5 6 0.01 0.00 -0.02 0.02 0.00 0.03 -0.01 0.00 -0.01 6 6 0.03 0.00 0.04 -0.01 0.00 -0.03 -0.01 0.00 -0.01 7 1 0.02 0.03 -0.01 -0.23 0.07 -0.29 0.29 -0.19 0.47 8 1 -0.08 -0.01 -0.14 -0.06 0.01 -0.12 0.05 0.00 0.09 9 1 0.05 0.01 0.12 -0.23 -0.01 -0.49 0.04 -0.01 0.08 10 6 0.01 -0.01 0.01 -0.02 0.01 -0.05 0.00 0.04 0.04 11 6 -0.03 -0.02 -0.07 -0.01 0.01 -0.02 0.00 0.00 -0.01 12 1 -0.17 0.00 -0.37 0.04 0.00 0.09 0.05 0.00 0.10 13 1 -0.03 -0.01 -0.08 -0.10 0.00 -0.21 0.05 0.01 0.10 14 1 0.31 0.08 0.43 0.23 0.11 0.45 0.15 0.05 0.24 15 8 0.01 0.00 0.03 0.01 -0.01 0.02 0.00 -0.01 0.01 16 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.41 -0.08 -0.52 -0.20 -0.09 -0.27 -0.13 -0.04 -0.18 19 1 0.05 -0.02 0.14 0.10 -0.02 0.15 -0.28 0.09 -0.62 19 20 21 A A A Frequencies -- 813.7887 822.3757 855.4576 Red. masses -- 1.2853 5.2327 2.8851 Frc consts -- 0.5015 2.0851 1.2439 IR Inten -- 51.7259 5.3780 28.5631 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.03 -0.21 0.22 0.12 0.04 -0.04 -0.02 2 6 0.04 0.01 0.05 -0.09 -0.19 0.07 0.06 -0.14 -0.04 3 6 -0.03 0.00 -0.05 0.09 -0.04 -0.07 -0.07 -0.11 0.04 4 6 -0.01 0.00 -0.05 -0.11 0.02 0.04 -0.01 0.13 0.02 5 6 0.03 0.02 0.06 0.03 -0.22 0.01 0.11 0.10 -0.05 6 6 0.00 -0.01 0.07 0.29 0.09 -0.12 0.05 0.01 -0.02 7 1 0.15 -0.08 0.24 0.34 0.16 0.01 -0.10 0.18 -0.15 8 1 -0.21 0.00 -0.47 -0.33 0.12 -0.01 0.12 0.05 -0.04 9 1 -0.11 0.01 -0.21 0.00 -0.21 -0.10 0.17 -0.16 -0.04 10 6 -0.01 -0.01 0.03 0.14 0.01 -0.06 -0.11 -0.09 0.04 11 6 0.02 0.01 0.01 -0.11 0.10 0.07 -0.07 0.12 0.01 12 1 -0.14 0.01 -0.29 -0.14 -0.17 -0.01 0.18 0.08 -0.14 13 1 -0.30 0.00 -0.53 0.19 -0.03 -0.31 0.08 -0.11 -0.05 14 1 -0.09 -0.01 -0.08 -0.08 0.06 -0.07 -0.50 0.13 -0.03 15 8 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.12 0.03 16 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.04 -0.02 18 1 0.15 -0.02 0.17 -0.09 0.25 0.12 -0.13 -0.14 -0.11 19 1 -0.11 0.01 -0.15 -0.04 0.06 -0.08 -0.56 0.04 -0.05 22 23 24 A A A Frequencies -- 893.3826 897.8459 945.4778 Red. masses -- 4.4434 1.6022 1.5383 Frc consts -- 2.0895 0.7610 0.8102 IR Inten -- 84.2285 16.4966 6.3019 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 -0.03 0.00 -0.07 -0.03 0.02 -0.01 2 6 0.06 -0.12 0.03 -0.04 -0.04 -0.11 -0.02 0.10 0.03 3 6 -0.02 -0.05 0.00 0.04 -0.01 0.08 0.03 -0.02 0.02 4 6 0.04 0.06 0.05 -0.03 0.00 -0.06 0.02 0.00 -0.01 5 6 0.06 0.09 -0.07 0.04 0.00 0.07 -0.03 -0.04 0.05 6 6 0.01 0.00 -0.07 0.04 0.00 0.06 -0.04 -0.02 0.00 7 1 0.14 -0.12 0.31 -0.15 -0.07 -0.06 0.46 0.40 -0.05 8 1 0.08 0.06 -0.08 0.20 0.03 0.33 -0.02 -0.06 0.18 9 1 -0.03 -0.13 -0.33 0.31 -0.04 0.53 -0.08 0.09 -0.02 10 6 -0.10 -0.07 0.04 -0.02 0.01 0.00 0.05 -0.11 -0.05 11 6 -0.06 0.11 0.02 0.00 0.03 0.00 0.06 0.04 -0.06 12 1 0.25 0.07 0.10 -0.22 0.00 -0.42 -0.10 -0.04 -0.12 13 1 0.21 -0.10 0.26 -0.16 0.01 -0.32 -0.01 0.03 0.11 14 1 0.05 0.17 0.30 -0.03 0.06 0.10 -0.23 0.12 0.20 15 8 0.10 0.29 -0.03 0.02 0.05 -0.01 0.01 0.02 0.00 16 16 0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 17 8 -0.19 -0.09 0.06 -0.04 -0.02 0.01 -0.01 -0.01 0.00 18 1 0.05 0.10 0.16 0.08 -0.04 0.08 0.17 -0.38 0.02 19 1 -0.03 -0.09 0.35 0.10 -0.02 0.02 -0.42 0.05 0.18 25 26 27 A A A Frequencies -- 955.6347 962.5814 985.6937 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0106 1.4706 3.7748 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.03 0.02 0.07 -0.07 0.00 -0.14 2 6 -0.04 0.08 -0.03 -0.03 -0.02 -0.07 0.05 -0.01 0.09 3 6 0.03 -0.01 0.03 0.00 0.00 0.01 -0.01 0.00 -0.02 4 6 -0.03 -0.01 -0.01 0.03 0.01 0.04 0.01 0.00 0.02 5 6 0.03 0.08 -0.07 -0.09 -0.04 -0.10 -0.04 -0.01 -0.07 6 6 0.03 -0.02 0.05 0.02 0.00 0.07 0.06 0.00 0.12 7 1 0.26 0.27 -0.07 -0.07 -0.01 -0.05 0.01 -0.05 0.07 8 1 -0.10 -0.11 -0.01 -0.15 0.04 -0.34 0.30 0.01 0.57 9 1 0.04 0.08 0.23 0.20 -0.02 0.32 -0.18 -0.01 -0.38 10 6 0.02 -0.08 -0.03 0.00 0.01 0.00 -0.01 0.01 0.00 11 6 -0.06 -0.06 0.07 0.04 0.04 -0.05 0.01 0.01 -0.01 12 1 0.21 0.06 0.16 0.23 -0.03 0.55 0.13 -0.01 0.28 13 1 -0.10 -0.15 -0.28 -0.18 0.08 -0.28 -0.23 0.02 -0.43 14 1 0.34 -0.14 -0.21 -0.20 0.10 0.17 -0.04 0.01 0.01 15 8 0.01 0.02 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 16 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 18 1 -0.21 0.45 -0.03 0.08 -0.31 -0.06 0.01 -0.05 -0.02 19 1 -0.31 0.04 0.12 0.04 -0.01 0.00 0.06 -0.01 0.02 28 29 30 A A A Frequencies -- 1040.5403 1058.0180 1106.3675 Red. masses -- 1.3832 1.2668 1.7929 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.5322 19.8482 4.0105 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 0.16 0.02 2 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.03 0.06 -0.01 3 6 0.02 0.00 0.04 0.00 0.00 0.01 0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 -0.04 0.02 0.03 -0.01 5 6 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.10 -0.13 0.05 7 1 0.43 -0.20 0.55 0.11 -0.06 0.15 -0.06 -0.02 -0.02 8 1 0.01 0.02 -0.03 0.00 0.01 0.00 0.07 0.29 -0.03 9 1 0.07 -0.02 0.07 0.01 0.00 -0.01 0.53 -0.07 -0.28 10 6 -0.08 0.01 -0.09 -0.02 0.01 -0.03 0.00 0.02 0.01 11 6 -0.01 0.02 -0.01 0.08 0.01 0.09 -0.01 -0.01 0.01 12 1 0.04 0.01 0.01 -0.03 -0.01 -0.02 0.49 -0.18 -0.27 13 1 0.01 -0.02 0.00 -0.01 0.04 0.02 -0.04 -0.34 0.02 14 1 0.06 0.04 0.11 -0.38 -0.10 -0.47 0.05 -0.02 -0.02 15 8 -0.03 -0.05 -0.01 0.02 0.03 0.02 0.00 0.00 0.00 16 16 -0.03 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 17 8 0.07 0.03 -0.02 -0.04 -0.02 0.01 0.01 0.00 0.00 18 1 0.07 0.02 0.10 -0.43 -0.16 -0.56 -0.02 0.05 0.01 19 1 0.31 -0.08 0.54 0.11 -0.02 0.13 0.05 0.00 -0.05 31 32 33 A A A Frequencies -- 1166.9192 1178.5484 1194.4462 Red. masses -- 1.3699 11.5575 1.0587 Frc consts -- 1.0991 9.4582 0.8900 IR Inten -- 11.9763 266.7371 1.8184 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 0.02 0.00 -0.01 3 6 -0.02 0.08 0.02 -0.01 0.02 0.01 -0.01 0.04 0.01 4 6 0.05 0.06 -0.04 0.00 0.04 0.01 -0.03 -0.03 0.01 5 6 -0.01 -0.07 0.01 0.00 -0.04 0.00 0.01 -0.01 -0.01 6 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.04 0.05 -0.01 0.11 -0.12 0.20 0.03 0.03 -0.01 8 1 0.34 0.45 -0.17 0.13 0.19 -0.07 0.36 0.48 -0.18 9 1 -0.29 0.02 0.15 -0.11 0.02 0.06 -0.24 0.08 0.12 10 6 -0.01 -0.05 0.00 -0.01 0.00 -0.04 0.00 -0.01 0.00 11 6 0.00 -0.05 0.01 -0.04 -0.05 -0.06 0.01 0.00 0.00 12 1 0.28 -0.13 -0.15 0.18 -0.07 -0.10 -0.27 0.05 0.14 13 1 -0.13 0.53 0.07 -0.05 0.21 0.02 0.14 -0.63 -0.08 14 1 0.16 -0.07 -0.08 0.18 -0.02 0.14 -0.03 0.00 0.01 15 8 0.00 0.01 0.00 -0.11 -0.30 -0.01 0.00 0.00 0.00 16 16 -0.01 -0.01 0.00 0.29 0.24 -0.07 0.00 0.00 0.00 17 8 0.02 0.01 -0.01 -0.47 -0.18 0.16 0.00 0.00 0.00 18 1 -0.02 0.05 -0.01 0.19 0.09 0.24 0.00 -0.04 -0.01 19 1 -0.18 0.01 0.07 -0.03 0.01 0.25 -0.02 0.01 0.00 34 35 36 A A A Frequencies -- 1271.4428 1301.9238 1322.5861 Red. masses -- 1.3234 1.1476 1.2029 Frc consts -- 1.2605 1.1461 1.2398 IR Inten -- 1.0056 27.1044 23.0321 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.00 -0.04 0.00 -0.02 0.02 0.01 2 6 -0.01 -0.03 0.01 -0.03 0.02 0.01 -0.02 0.04 0.01 3 6 -0.04 0.10 0.03 -0.05 -0.03 0.02 0.03 -0.06 -0.02 4 6 0.06 0.07 -0.04 -0.03 -0.04 0.02 0.04 -0.03 -0.02 5 6 0.00 -0.03 0.00 0.03 0.03 -0.02 0.04 0.00 -0.02 6 6 -0.01 -0.02 0.00 0.01 0.00 -0.01 -0.01 -0.06 0.01 7 1 0.11 0.13 -0.01 0.33 0.51 -0.10 -0.11 -0.16 0.02 8 1 0.05 0.05 -0.03 0.13 0.15 -0.06 0.08 0.14 -0.04 9 1 0.60 -0.19 -0.30 0.06 -0.01 -0.03 -0.07 0.05 0.04 10 6 -0.01 -0.03 0.00 -0.03 0.00 0.01 0.02 0.02 0.00 11 6 -0.01 -0.03 0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 12 1 -0.57 0.11 0.29 0.12 0.00 -0.06 -0.21 0.05 0.11 13 1 -0.03 0.08 0.02 -0.02 0.16 0.01 -0.08 0.23 0.04 14 1 0.10 -0.04 -0.03 -0.15 0.04 0.09 -0.52 0.14 0.33 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.08 0.01 -0.01 0.09 0.01 -0.12 0.61 -0.01 19 1 -0.05 -0.01 0.00 0.57 -0.16 -0.36 -0.10 0.04 0.07 37 38 39 A A A Frequencies -- 1359.6729 1382.1739 1448.0867 Red. masses -- 1.9048 1.9546 6.5210 Frc consts -- 2.0748 2.2000 8.0567 IR Inten -- 7.2007 14.5272 16.7575 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.02 0.01 0.14 -0.01 0.00 0.19 0.00 2 6 0.08 -0.09 -0.04 0.06 -0.01 -0.03 0.18 -0.15 -0.09 3 6 -0.04 0.09 0.03 0.04 -0.09 -0.02 -0.11 0.35 0.06 4 6 0.08 0.06 -0.05 0.07 0.07 -0.03 -0.25 -0.28 0.12 5 6 -0.10 -0.06 0.05 0.05 -0.02 -0.03 0.22 0.06 -0.12 6 6 -0.03 0.07 0.01 -0.04 -0.14 0.02 -0.07 -0.18 0.03 7 1 0.13 0.23 -0.02 0.04 0.17 -0.03 0.06 0.04 0.00 8 1 -0.28 -0.36 0.14 -0.14 -0.09 0.07 -0.29 -0.25 0.14 9 1 -0.21 0.01 0.11 -0.45 0.13 0.22 -0.07 -0.02 0.04 10 6 -0.06 -0.04 0.02 -0.08 -0.02 0.04 0.05 -0.02 -0.03 11 6 0.04 -0.07 -0.01 -0.06 0.05 0.03 0.05 0.01 -0.02 12 1 0.13 -0.09 -0.06 -0.48 0.10 0.25 -0.02 0.05 0.02 13 1 0.08 -0.42 -0.04 -0.09 0.15 0.05 -0.15 0.39 0.08 14 1 -0.27 0.03 0.20 0.29 -0.03 -0.17 -0.22 0.02 0.09 15 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 0.45 -0.02 -0.01 -0.20 0.02 0.02 -0.12 -0.02 19 1 0.11 -0.07 -0.09 0.24 -0.10 -0.15 -0.22 0.09 0.10 40 41 42 A A A Frequencies -- 1572.7326 1651.0948 1658.8144 Red. masses -- 8.3362 9.6259 9.8552 Frc consts -- 12.1487 15.4610 15.9776 IR Inten -- 140.3438 98.4485 18.0479 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.04 0.05 -0.05 0.00 0.02 0.35 0.24 -0.17 2 6 0.17 0.03 -0.08 -0.03 0.02 0.01 -0.32 -0.13 0.16 3 6 -0.31 -0.25 0.13 0.44 0.10 -0.19 -0.21 -0.05 0.09 4 6 -0.24 0.39 0.09 -0.37 0.26 0.15 -0.06 0.09 0.02 5 6 0.15 -0.09 -0.07 -0.04 0.08 0.02 -0.25 0.26 0.13 6 6 -0.07 0.07 0.03 0.10 -0.12 -0.05 0.20 -0.37 -0.10 7 1 0.15 -0.18 0.13 -0.15 0.14 0.05 0.10 -0.07 -0.04 8 1 -0.09 -0.02 0.04 0.05 0.10 -0.02 0.19 -0.03 -0.10 9 1 -0.21 0.11 0.09 0.11 -0.02 -0.05 -0.09 -0.16 0.03 10 6 0.20 0.14 -0.14 -0.32 -0.12 0.15 0.18 0.06 -0.08 11 6 0.15 -0.25 -0.11 0.25 -0.26 -0.11 0.08 -0.08 -0.03 12 1 -0.22 0.01 0.10 -0.07 0.08 0.02 -0.01 0.18 0.00 13 1 -0.07 0.08 0.03 0.06 0.09 -0.03 0.17 -0.10 -0.09 14 1 0.07 -0.18 0.02 -0.08 -0.16 0.08 0.00 -0.05 0.02 15 8 0.04 0.05 0.02 0.01 0.00 0.01 0.00 0.00 0.00 16 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.22 0.06 0.05 0.19 0.07 -0.08 0.06 0.02 -0.03 19 1 0.14 0.10 0.06 0.00 -0.18 -0.04 0.00 0.09 0.03 43 44 45 A A A Frequencies -- 1734.2752 2707.7599 2709.9298 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0371 4.7355 4.7331 IR Inten -- 48.6736 34.7876 63.6410 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.01 -0.01 -0.07 0.06 0.07 -0.49 0.40 0.53 8 1 -0.02 -0.27 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 9 1 0.04 -0.18 -0.02 0.00 -0.01 0.00 -0.01 -0.05 0.01 10 6 -0.02 -0.01 0.01 0.00 -0.01 -0.01 0.03 -0.07 -0.04 11 6 0.01 -0.02 -0.01 -0.05 -0.05 0.05 0.01 0.01 -0.01 12 1 -0.11 -0.14 0.05 -0.01 -0.05 0.00 0.00 0.00 0.00 13 1 -0.09 -0.25 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 -0.01 -0.02 0.00 0.03 0.59 -0.14 0.00 -0.09 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 0.01 0.59 0.08 -0.49 -0.08 -0.01 0.07 19 1 0.00 -0.02 0.00 0.02 0.08 0.00 0.16 0.52 -0.03 46 47 48 A A A Frequencies -- 2743.8973 2746.8367 2756.4939 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5763 50.2068 71.8671 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.04 -0.03 -0.02 0.02 -0.02 -0.01 2 6 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.06 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.03 -0.01 0.02 7 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.06 0.07 8 1 0.35 -0.33 -0.17 -0.45 0.43 0.23 -0.25 0.23 0.12 9 1 0.08 0.34 -0.04 -0.08 -0.35 0.04 0.17 0.75 -0.08 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.12 0.67 -0.06 0.11 0.62 -0.06 0.02 0.11 -0.01 13 1 -0.32 -0.09 0.16 -0.06 -0.02 0.03 0.40 0.12 -0.20 14 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.08 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 0.01 -0.03 0.04 0.01 -0.04 0.05 0.01 -0.04 19 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 49 50 51 A A A Frequencies -- 2761.2290 2765.5644 2776.0058 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7464 4.8425 4.7895 IR Inten -- 225.1499 209.4591 111.9494 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 2 6 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 6 6 0.01 0.00 -0.01 -0.05 -0.01 0.03 -0.01 0.00 0.00 7 1 0.03 -0.03 -0.04 0.09 -0.09 -0.10 -0.29 0.28 0.33 8 1 -0.13 0.13 0.07 0.22 -0.21 -0.11 0.08 -0.08 -0.04 9 1 0.04 0.19 -0.02 -0.05 -0.25 0.03 -0.04 -0.17 0.02 10 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.04 0.04 -0.03 11 6 0.03 -0.05 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 12 1 -0.01 -0.04 0.00 0.05 0.30 -0.03 0.01 0.08 -0.01 13 1 -0.18 -0.05 0.09 0.65 0.19 -0.33 0.11 0.03 -0.05 14 1 0.07 0.69 -0.19 0.02 0.21 -0.06 0.02 0.17 -0.05 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.44 -0.10 0.37 -0.13 -0.03 0.11 -0.10 -0.02 0.09 19 1 0.03 0.11 0.00 0.06 0.23 0.00 -0.19 -0.76 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.303012612.320203048.81423 X 0.99981 -0.00227 -0.01922 Y 0.00237 0.99999 0.00494 Z 0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03316 0.02841 Rotational constants (GHZ): 2.01130 0.69086 0.59195 1 imaginary frequencies ignored. Zero-point vibrational energy 346300.6 (Joules/Mol) 82.76783 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.11 138.12 155.05 227.81 314.07 (Kelvin) 344.27 419.85 437.37 500.76 603.77 628.10 644.95 704.12 803.14 1017.97 1025.37 1075.45 1170.86 1183.21 1230.81 1285.38 1291.80 1360.33 1374.94 1384.94 1418.19 1497.10 1522.25 1591.81 1678.93 1695.67 1718.54 1829.32 1873.18 1902.90 1956.26 1988.64 2083.47 2262.81 2375.55 2386.66 2495.23 3895.86 3898.98 3947.85 3952.08 3965.97 3972.79 3979.03 3994.05 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095805 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.223 99.479 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.867 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.570 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.838 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.857079D-44 -44.066979 -101.467969 Total V=0 0.400120D+17 16.602190 38.227956 Vib (Bot) 0.104619D-57 -57.980388 -133.504777 Vib (Bot) 1 0.312151D+01 0.494365 1.138317 Vib (Bot) 2 0.213951D+01 0.330315 0.760579 Vib (Bot) 3 0.190144D+01 0.279083 0.642613 Vib (Bot) 4 0.127748D+01 0.106355 0.244890 Vib (Bot) 5 0.906810D+00 -0.042484 -0.097823 Vib (Bot) 6 0.819743D+00 -0.086322 -0.198764 Vib (Bot) 7 0.654689D+00 -0.183965 -0.423596 Vib (Bot) 8 0.624189D+00 -0.204684 -0.471301 Vib (Bot) 9 0.530772D+00 -0.275092 -0.633422 Vib (Bot) 10 0.418538D+00 -0.378265 -0.870987 Vib (Bot) 11 0.397077D+00 -0.401125 -0.923625 Vib (Bot) 12 0.383102D+00 -0.416686 -0.959455 Vib (Bot) 13 0.338980D+00 -0.469825 -1.081813 Vib (Bot) 14 0.278913D+00 -0.554531 -1.276855 Vib (V=0) 0.488407D+03 2.688782 6.191148 Vib (V=0) 1 0.366130D+01 0.563635 1.297818 Vib (V=0) 2 0.269716D+01 0.430907 0.992200 Vib (V=0) 3 0.246608D+01 0.392008 0.902632 Vib (V=0) 4 0.187184D+01 0.272270 0.626925 Vib (V=0) 5 0.153552D+01 0.186256 0.428870 Vib (V=0) 6 0.146020D+01 0.164412 0.378572 Vib (V=0) 7 0.132378D+01 0.121817 0.280493 Vib (V=0) 8 0.129976D+01 0.113862 0.262178 Vib (V=0) 9 0.122919D+01 0.089619 0.206356 Vib (V=0) 10 0.115205D+01 0.061473 0.141546 Vib (V=0) 11 0.113849D+01 0.056329 0.129703 Vib (V=0) 12 0.112989D+01 0.053038 0.122124 Vib (V=0) 13 0.110408D+01 0.042999 0.099009 Vib (V=0) 14 0.107253D+01 0.030410 0.070022 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956962D+06 5.980895 13.771519 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000209 0.000000259 0.000000684 2 6 0.000000114 0.000000105 0.000000642 3 6 -0.000000438 0.000000614 0.000001791 4 6 0.000001280 -0.000002422 0.000000833 5 6 -0.000000649 -0.000000654 0.000000296 6 6 -0.000000111 -0.000000375 -0.000000393 7 1 -0.000000861 -0.000000465 -0.000002420 8 1 -0.000000121 -0.000000051 -0.000000165 9 1 -0.000000311 0.000000002 -0.000000709 10 6 0.000003809 0.000001500 -0.000001113 11 6 -0.000004061 -0.000000274 -0.000004852 12 1 -0.000000056 -0.000000034 -0.000000158 13 1 0.000000086 0.000000030 0.000000313 14 1 0.000002184 0.000000209 0.000000867 15 8 -0.000002603 0.000002979 0.000000089 16 16 0.000000756 -0.000001961 0.000001327 17 8 -0.000000366 0.000000533 -0.000000689 18 1 0.000000735 0.000000013 0.000002982 19 1 0.000000406 -0.000000008 0.000000676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004852 RMS 0.000001441 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006778 RMS 0.000001411 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04656 0.00552 0.00701 0.00865 0.01086 Eigenvalues --- 0.01497 0.01726 0.01966 0.02277 0.02299 Eigenvalues --- 0.02521 0.02690 0.02820 0.03043 0.03253 Eigenvalues --- 0.03491 0.06192 0.07603 0.07985 0.08865 Eigenvalues --- 0.09862 0.10364 0.10809 0.10943 0.11154 Eigenvalues --- 0.11249 0.13814 0.14800 0.14982 0.16397 Eigenvalues --- 0.19368 0.22336 0.25542 0.26235 0.26445 Eigenvalues --- 0.26657 0.27211 0.27429 0.27738 0.28039 Eigenvalues --- 0.30882 0.40265 0.41083 0.43442 0.45176 Eigenvalues --- 0.49210 0.62198 0.64062 0.67296 0.70976 Eigenvalues --- 0.92284 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D17 D30 1 -0.69496 -0.31197 0.28437 -0.25506 0.24061 R19 R18 A29 R7 R9 1 -0.16529 0.16029 -0.14721 0.12458 0.11185 Angle between quadratic step and forces= 68.77 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006716 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R2 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76109 0.00000 0.00000 0.00000 0.00000 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75785 0.00000 0.00000 -0.00001 -0.00001 2.75785 R7 2.59241 0.00000 0.00000 -0.00001 -0.00001 2.59240 R8 2.75657 0.00000 0.00000 0.00000 0.00000 2.75657 R9 2.58992 0.00000 0.00000 0.00000 0.00000 2.58993 R10 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R14 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R15 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R16 3.92606 0.00000 0.00000 -0.00004 -0.00004 3.92602 R17 2.04830 0.00000 0.00000 0.00001 0.00001 2.04830 R18 2.74753 0.00000 0.00000 0.00000 0.00000 2.74753 R19 4.17110 0.00000 0.00000 0.00001 0.00001 4.17112 R20 2.69828 0.00000 0.00000 0.00000 0.00000 2.69828 A1 2.10879 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10303 0.00000 0.00000 0.00000 0.00000 2.10303 A9 2.12253 0.00000 0.00000 0.00000 0.00000 2.12252 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11015 0.00000 0.00000 0.00000 0.00000 2.11016 A12 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A13 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14663 0.00000 0.00000 0.00002 0.00002 2.14664 A20 2.12638 0.00000 0.00000 0.00000 0.00000 2.12638 A21 1.94798 0.00000 0.00000 0.00000 0.00000 1.94797 A22 2.13123 0.00000 0.00000 -0.00001 -0.00001 2.13122 A23 1.67299 0.00001 0.00000 0.00006 0.00006 1.67305 A24 2.16439 0.00000 0.00000 -0.00001 -0.00001 2.16438 A25 1.72903 0.00000 0.00000 -0.00001 -0.00001 1.72903 A26 1.97821 0.00000 0.00000 0.00001 0.00001 1.97823 A27 2.12823 0.00000 0.00000 0.00000 0.00000 2.12823 A28 1.87618 0.00000 0.00000 0.00006 0.00006 1.87624 A29 2.24696 0.00000 0.00000 0.00001 0.00001 2.24697 D1 -0.02011 0.00000 0.00000 -0.00002 -0.00002 -0.02013 D2 -3.14130 0.00000 0.00000 -0.00003 -0.00003 -3.14134 D3 3.12234 0.00000 0.00000 0.00000 0.00000 3.12234 D4 0.00115 0.00000 0.00000 -0.00002 -0.00002 0.00113 D5 0.00483 0.00000 0.00000 0.00001 0.00001 0.00484 D6 -3.13482 0.00000 0.00000 0.00001 0.00001 -3.13481 D7 -3.13758 0.00000 0.00000 0.00000 0.00000 -3.13759 D8 0.00595 0.00000 0.00000 -0.00001 -0.00001 0.00595 D9 0.01006 0.00000 0.00000 -0.00001 -0.00001 0.01004 D10 3.02984 0.00000 0.00000 -0.00002 -0.00002 3.02983 D11 3.13210 0.00000 0.00000 0.00001 0.00001 3.13211 D12 -0.13130 0.00000 0.00000 0.00000 0.00000 -0.13130 D13 0.01403 0.00000 0.00000 0.00004 0.00004 0.01407 D14 3.02243 0.00000 0.00000 0.00006 0.00006 3.02249 D15 -3.00431 0.00000 0.00000 0.00005 0.00005 -3.00427 D16 0.00409 0.00000 0.00000 0.00007 0.00007 0.00415 D17 2.77222 0.00000 0.00000 0.00004 0.00004 2.77225 D18 0.03358 0.00000 0.00000 0.00001 0.00001 0.03359 D19 -0.49626 0.00000 0.00000 0.00003 0.00003 -0.49622 D20 3.04829 0.00000 0.00000 0.00000 0.00000 3.04830 D21 -0.02948 0.00000 0.00000 -0.00005 -0.00005 -0.02953 D22 3.12326 0.00000 0.00000 -0.00004 -0.00004 3.12322 D23 -3.03845 0.00000 0.00000 -0.00007 -0.00007 -3.03852 D24 0.11429 0.00000 0.00000 -0.00006 -0.00006 0.11423 D25 -2.90376 0.00000 0.00000 -0.00004 -0.00004 -2.90380 D26 -1.07888 0.00000 0.00000 -0.00001 -0.00001 -1.07889 D27 0.39422 0.00000 0.00000 0.00006 0.00006 0.39428 D28 0.10153 0.00000 0.00000 -0.00002 -0.00002 0.10151 D29 1.92642 0.00000 0.00000 0.00001 0.00001 1.92643 D30 -2.88367 0.00000 0.00000 0.00008 0.00008 -2.88359 D31 0.02040 0.00000 0.00000 0.00002 0.00002 0.02043 D32 -3.12321 0.00000 0.00000 0.00002 0.00002 -3.12319 D33 -3.13282 0.00000 0.00000 0.00001 0.00001 -3.13280 D34 0.00676 0.00000 0.00000 0.00001 0.00001 0.00677 D35 0.98862 0.00000 0.00000 -0.00017 -0.00017 0.98845 D36 -3.13243 0.00000 0.00000 -0.00017 -0.00017 -3.13261 D37 1.82022 0.00000 0.00000 0.00020 0.00020 1.82042 D38 1.33170 0.00000 0.00000 0.00015 0.00015 1.33185 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000230 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-9.868792D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0826 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,15) 2.0776 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0839 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R19 R(15,18) 2.2073 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8245 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5297 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6458 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6096 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3786 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0021 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5119 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4946 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6117 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1583 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.903 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4922 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6885 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.999 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3094 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1831 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9391 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8777 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.9927 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.8328 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.611 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1105 -DE/DX = 0.0 ! ! A23 A(4,11,15) 95.8551 -DE/DX = 0.0 ! ! A24 A(4,11,18) 124.0104 -DE/DX = 0.0 ! ! A25 A(14,11,15) 99.0663 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3433 -DE/DX = 0.0 ! ! A27 A(11,15,16) 121.9387 -DE/DX = 0.0 ! ! A28 A(16,15,18) 107.4972 -DE/DX = 0.0 ! ! A29 A(15,16,17) 128.7414 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1523 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9835 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8968 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0656 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2769 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6117 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7703 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.341 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5762 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.5973 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.4562 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.5227 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8038 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.1724 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1344 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2341 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 158.8363 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 1.9241 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -28.4334 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 174.6544 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6893 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.9495 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.0904 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.5484 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.3734 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) -61.8151 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 22.5873 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.8174 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) 110.3757 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -165.222 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.169 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.9468 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.4971 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.3871 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) 56.644 -DE/DX = 0.0 ! ! D36 D(14,11,15,16) -179.4753 -DE/DX = 0.0 ! ! D37 D(11,15,16,17) 104.2909 -DE/DX = 0.0 ! ! D38 D(18,15,16,17) 76.301 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RPM6|ZDO|C8H8O2S1|ESC14|15-Nov-201 6|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,2.6982986601,-1.1851437233,-0.4523607285|C,1. 5503216862,-1.5658346187,0.1569267263|C,0.5937129314,-0.5869511538,0.6 683218641|C,0.9129944672,0.825603943,0.487828761|C,2.1508233627,1.1686 872715,-0.2034901651|C,3.0083462231,0.216566379,-0.6415555679|H,-1.213 6897961,-0.3873696443,1.8404726155|H,3.4194981638,-1.9165152355,-0.817 6271707|H,1.3081729476,-2.6175752172,0.3041757611|C,-0.619875723,-0.99 23275598,1.1631273589|C,0.0055466928,1.7995880129,0.8137773491|H,2.362 0784656,2.2294674561,-0.343524955|H,3.9401741133,0.4692903492,-1.14240 81929|H,0.1249805259,2.8283527818,0.4944722934|O,-1.4458669897,1.20089 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Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 15 10:44:30 2016.